smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)c1c(SC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O	1034639	BGLZTCXOMVLXON-UHFFFAOYSA-N	398.509	4.256	0	30	GIAC	
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1	22061880	AEYRDESTWAYZTA-UHFFFAOYSA-N	398.890	4.126	0	30	GIAC	in-vitro
C[C@@H](c1ccccc1)n1c(SCC(=O)c2csc3ccccc23)n[nH]c1=O	1034358	FQIFIEYKYUQDKQ-ZDUSSCGKSA-N	395.509	4.370	0	30	GIAC	
CCOC(=O)C1CCN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1	4333527	DXECHHVLBPUDED-UHFFFAOYSA-N	382.460	4.073	0	30	GIAC	
O=c1oc(-c2ccccc2Cl)nc2ccc(I)cc12	1046115	IRIZCOPPAOPMKX-UHFFFAOYSA-N	383.572	4.113	0	30	GIAC	
O=C(O)c1cc2c(c(Cc3c(O)c(C(=O)O)cc4ccccc34)c1O)CCC=C2	223684728	XZXPFHMVCTUAIT-UHFFFAOYSA-N	390.391	4.198	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)N[C@@H]1c2c(ccc3ccccc23)OC[C@H]1CO	98023516	KFDSXHVZLNIECC-VLIAUNLRSA-N	382.847	4.357	0	30	GIAC	
COc1ccccc1NC(=O)Nc1ccc(NC(=O)c2ccccc2O)cc1	1033932	WYOIZVDWAPHVLJ-UHFFFAOYSA-N	377.400	4.297	0	30	GIAC	
CCOC(=O)C(C)(C(=O)OCC)[C@H]1CCc2c([nH]c3ccc(Cl)cc23)C1	22057322	XWJZVIIPTMHYNQ-LBPRGKRZSA-N	377.868	4.059	0	30	GIAC	
COc1cc(OC)nc(-c2ccc(NCc3ccc(C(F)(F)F)nc3)cc2)n1	24899124	DVIFIHRSTZICAZ-UHFFFAOYSA-N	390.365	4.187	0	30	GIAC	
COC(=O)C(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(C)C)cc1	2265279558	SKZAELDBSXUZGQ-UHFFFAOYSA-N	393.892	4.364	0	30	GIAC	
COc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	1043427	SNJWBUSGGWXLEX-UHFFFAOYSA-N	390.848	4.337	0	30	GIAC	
O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCC[C@H]1c1ccc(F)cc1	4362444	WUJISJKTSNMVKY-KRWDZBQOSA-N	388.489	4.475	0	30	GIAC	
O=C(O)C1CCN(CCCCOc2ccccc2CCc2ccccc2)CC1	29482375	RKZIPMSYEREZRR-UHFFFAOYSA-N	381.516	4.427	0	30	GIAC	
COC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1ccc(Cl)cc1	1034964	HRQYLXSVNNZTOI-UHFFFAOYSA-N	386.922	4.460	0	30	GIAC	
O=S(=O)(Nc1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccn2)s1	1033813	ZBXRHUZYNOYFGA-UHFFFAOYSA-N	385.392	4.025	0	30	GIAC	
Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(N3CCCCC3)O2)cc1	1042116	BDUARBZBMVFMFG-UHFFFAOYSA-N	393.331	4.435	0	30	GIAC	
FC(F)(F)c1cnc(NCCNc2nccc(C(F)(F)F)n2)c(Cl)c1	20421471	OCFUTAJQJDJMSH-UHFFFAOYSA-N	385.699	4.087	0	30	GIAC	
COc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1OC1CCCC1	1033253	ZQFUOJAPAXOSIW-UHFFFAOYSA-N	384.432	4.432	0	30	GIAC	
C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12	1366189	MKYNSOSBLVPMPL-PHIMTYICSA-N	389.912	4.041	0	30	GIAC	
Cc1cn(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc12	4307398	YPGZXYXXGBWRRZ-UHFFFAOYSA-N	375.516	4.121	0	30	GIAC	
CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2	5733706	IWCWQNVIUXZOMJ-DFQSSKMNSA-N	380.506	4.152	0	30	GIAC	
O=C(Nc1ccccc1)OCCSCCS(=O)(=O)c1ccc(Cl)cc1	3083029	PIWMCCNGHKACHX-UHFFFAOYSA-N	399.921	4.096	0	30	GIAC	
O=c1c(Cc2ccccc2)nc2c(-c3ccncc3)[nH]c(-c3ccccc3)cn1-2	1857524228	RGBUUFMBORDVBW-UHFFFAOYSA-N	378.435	4.318	0	30	GIAC	
COc1cc2c(cc1OC)[C@H]1N(CC2)C(c2ccccc2)=NN1c1ccccc1	4334971	XNEGKVCWWGIHIX-DEOSSOPVSA-N	385.467	4.443	0	30	GIAC	
CN1C(C)(C)CC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1(C)C	1998630	YZLDURCREAJHLI-HXUWFJFHSA-N	381.516	4.117	0	30	GIAC	
Cc1nn(-c2ccccc2)c(NC(=O)C(Cl)(Cl)Cl)c1Br	1037286	ARUQVBFWQRQOEG-UHFFFAOYSA-N	397.487	4.252	0	30	GIAC	
Cc1nccn1Cc1ccc(CNC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)o1	725712462	ZNKUEAXXGPTTPC-UHFFFAOYSA-N	394.862	4.411	0	30	GIAC	
Ic1ccc(OCc2ccccc2)c(N2CCCCC2)n1	309677196	XJNXXDFOZGRNMR-UHFFFAOYSA-N	394.256	4.256	0	30	GIAC	
CC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]32)CC1=O	253497711	HWAOMBULLIBDHL-GLKLBAABSA-N	390.520	4.072	0	30	GIAC	
Ic1ccc2ccccc2c1I	96328862	UYHYZAYIQAVJCN-UHFFFAOYSA-N	379.966	4.049	0	30	GIAC	
CCCCNC[C@@H](COc1cccc2[nH]c(C)cc12)OC(=O)c1ccccc1	5821326	GIORCMGXCYTANS-IBGZPJMESA-N	380.488	4.470	0	30	GIAC	
O=C(N[C@]1(C(=O)O)[C@H]2CCCC[C@H]21)OCC1c2ccccc2-c2ccccc21	2265360060	QJRPBPGDBSMFCT-NPHXMPSESA-N	377.440	4.169	0	30	GIAC	
O=C(N[C@H](C(=O)O)c1cccc(F)c1)OCC1c2ccccc2-c2ccccc21	2511447	CNPGWCADGCJCRS-NRFANRHFSA-N	391.398	4.490	0	30	GIAC	biogenic
O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)C(F)(F)F	538316	GOHUJGMYCZDYDF-UHFFFAOYSA-N	382.363	4.075	0	30	GIAC	in-man
S=C(Nc1ccc(N2CCOCC2)nc1)Nc1cc(Cl)ccc1Cl	20414165	MKKSNRNDZCHZTJ-UHFFFAOYSA-N	383.304	4.034	0	30	GIAC	
CCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1	22057317	XWJZVIIPTMHYNQ-GFCCVEGCSA-N	377.868	4.059	0	30	GIAC	
Brc1cccc2nc(-c3ccc(I)cc3)cn12	39325772	ALOVYZGNPLVSLG-UHFFFAOYSA-N	399.029	4.368	0	30	GIAC	
COC(=O)c1sccc1-c1ccc(CN2CCN(c3ccccc3)CC2)o1	4307543	UPXSDUBVOCNFQB-UHFFFAOYSA-N	382.485	4.117	0	30	GIAC	
FC(F)(F)c1ccc(-c2nnc(-c3ccccn3)c(-c3ccccn3)n2)nc1	4394806	HJINPOCAZKGGKA-UHFFFAOYSA-N	380.333	4.076	0	30	GIAC	
COCCN(Cc1cc2cc(OC)ccc2nc1Cl)C(=O)c1ccc(C)cc1	34367164	WWRDWRRWMMBPSD-UHFFFAOYSA-N	398.890	4.494	0	30	GIAC	
COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1cc(C)nn1C	1034316	PEDMBJONWLPMPS-UHFFFAOYSA-N	389.864	4.149	0	30	GIAC	
O=C(Nc1cscc1S(=O)(=O)c1ccccc1)c1ccccc1Cl	1037563	CPDJWNZTEUDLTQ-UHFFFAOYSA-N	377.874	4.487	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3977880	RUDATBOHQWOJDD-BXROZMIDSA-N	392.580	4.478	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	4284653	AJQRAPNIKHYNJX-APLJBLMKSA-N	390.564	4.398	0	30	GIAC	
Cc1cc2nc(SCC(=O)Nc3nonc3C)c3c(c2cc1C)CCCC3	4399639	VJEIHWFCIBHXTM-UHFFFAOYSA-N	382.489	4.153	0	30	GIAC	aggregator
CCOC(=O)c1cnc(Nc2ccc(OC)c(Cl)c2)nc1C(F)(F)F	1027387	OTJJJHVKOPEEHG-UHFFFAOYSA-N	375.734	4.078	0	30	GIAC	
c1ccc(CN2C[C@@H]3COC[C@H](C2)C3(c2ccccc2)N2CCCCC2)cc1	31476179	PIWVKWBMDDFZNZ-XMGLRAKGSA-N	376.544	4.146	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	29552571	RUDATBOHQWOJDD-UXRRJZOASA-N	392.580	4.478	0	30	GIAC	
CC(C)(C)C(=O)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1	1048462	IOEXTWPNXSBBPA-UHFFFAOYSA-N	380.517	4.053	0	30	GIAC	
CC(C)(C)c1ccc(OC(=O)NC(=O)c2ccc(-c3csnn3)cc2)cc1	1035068	SEVDFIRBPPJURJ-UHFFFAOYSA-N	381.457	4.431	0	30	GIAC	
COc1ccc(CCNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1	1036917	PFZUKDKBDNCAQG-UHFFFAOYSA-N	388.826	4.424	0	30	GIAC	
O=C(N[C@H](C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2)OCC1c2ccccc2-c2ccccc21	300897152	IKUIBQOKBVWRQQ-AAOZFHDLSA-N	391.467	4.415	0	30	GIAC	
CC(C)(C)c1n[nH]c(SCc2nc(-c3cccc(-n4cccc4)c3)no2)n1	1047322	FCTNMRJFMXDDSC-UHFFFAOYSA-N	380.477	4.235	0	30	GIAC	
COC(=O)c1sc2c(c1N(C(C)=O)C(C)=O)CSc1ccc(Cl)cc1-2	1039429	XOODSIAZICQFKG-UHFFFAOYSA-N	395.889	4.360	0	30	GIAC	
CCOC(=O)CSc1nc(-c2ccccc2)cn1-c1ccc(OC)cc1OC	1036500	BQJISAZWGMCZDY-UHFFFAOYSA-N	398.484	4.212	0	30	GIAC	
COc1ccc(C(=O)c2c(N)sc3c2CCN(Cc2ccccc2)C3)cc1	20432001	NLCVFAANJWIEMM-UHFFFAOYSA-N	378.497	4.128	0	30	GIAC	
Cc1cc(C(=O)NCCc2cn(C(C)C)c3ccccc23)c2c(C)noc2n1	888090798	VKLNHQFXCATEMW-UHFFFAOYSA-N	376.460	4.348	0	30	GIAC	
CCOC(=O)c1cnn2c1nc(Sc1cccc(OC)c1)c1ccccc12	1043128	JGEYBYVVVJIQKJ-UHFFFAOYSA-N	379.441	4.219	0	30	GIAC	
COc1ccccc1N1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1	1046560	PUZDZERWWISKMQ-UHFFFAOYSA-N	380.275	4.356	0	30	GIAC	
COc1ccc(CCNC(=O)CCc2ccc(C(F)(F)F)cc2)cc1OC	16697771	MXUYMTATQVRKBQ-UHFFFAOYSA-N	381.394	4.014	0	30	GIAC	
CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2[C@H](C)c2ccccc2)cc1	1033980	SSZMREIUMVJYJY-OAHLLOKOSA-N	396.516	4.035	0	30	GIAC	
Cc1n[nH]c2ccc(-c3cncc(OC[C@H](N)Cc4c[nH]c5ccccc45)c3)cc12	16052858	YWTBGJGMTBHQTM-LJQANCHMSA-N	397.482	4.363	0	30	GIAC	biogenic
CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@H]2CC1=O	253497714	HWAOMBULLIBDHL-XTIJIIPQSA-N	390.520	4.072	0	30	GIAC	
COc1cc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc(=O)c2cc1OC	1029343	LHCCCVBQMVKOMB-UHFFFAOYSA-N	398.484	4.224	0	30	GIAC	
CCOC(=O)[C@@H]1C[C@H](N(C)C(=O)OC(C)(C)C)CCN1[C@@H](C)c1ccccc1	95642744	KGHACJJFSOZHDX-UHOSZYNNSA-N	390.524	4.011	0	30	GIAC	
O=C(NCCNc1nccc(C(F)(F)F)n1)Nc1cccc(Cl)c1Cl	4299449	QMWBDIXTNAKODY-UHFFFAOYSA-N	394.184	4.036	0	30	GIAC	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)CN3CCC[C@@H]3C2)cc1OC	14695991	MXMHNOVMTJDCLE-GOSISDBHSA-N	395.499	4.500	0	30	GIAC	biogenic,in-vitro
O=C(NC(=O)c1ccc(-c2csnn2)cc1)Nc1c(Cl)cccc1Cl	1035061	CYZIZFTXHVSTKW-UHFFFAOYSA-N	393.255	4.474	0	30	GIAC	
CCCCC[C@@H]1O[C@H]1CCCCCC/C=C/C=C/C=C/C(=O)OC(CO)CO	222183423	FPGUPMILQWFADI-WUUOXOHWSA-N	394.552	4.240	0	30	GIAC	
O=C(O)c1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F	4390181	GHFIXVYGOFIIAH-QGZVFWFLSA-N	388.345	4.168	0	30	GIAC	
O=C(CCCN1CCN(c2cc3ccccc3cn2)CC1)c1ccc(F)cc1	31425112	YLCFZLMWTUMGKY-UHFFFAOYSA-N	377.463	4.159	0	30	GIAC	in-man
O=C(NC1(C(=O)O)[C@H]2CCCC[C@@H]21)OCC1c2ccccc2-c2ccccc21	2265360061	QJRPBPGDBSMFCT-PMACEKPBSA-N	377.440	4.169	0	30	GIAC	
CCCCNC[C@H](COc1cccc2[nH]c(C)cc12)OC(=O)c1ccccc1	5821333	GIORCMGXCYTANS-LJQANCHMSA-N	380.488	4.470	0	30	GIAC	
C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1csc(-c2cccs2)n1	20431974	WNKZWTHPYLQNMV-OAHLLOKOSA-N	383.542	4.218	0	30	GIAC	
CCOC(=O)C=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21	12858913	USLULFILHOQIKS-UHFFFAOYSA-N	376.239	4.487	0	30	GIAC	
O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@H]1c1cccs1	1041544	YEAODWIFQSUYRG-MOPGFXCFSA-N	381.428	4.453	0	30	GIAC	
O=C(NC1CCN(C(=O)c2c(Cl)cccc2Cl)CC1)C1CCCCC1	1037001	LEVGHHYTKFTJES-UHFFFAOYSA-N	383.319	4.295	0	30	GIAC	
Cc1c(Cc2c(Cl)cccc2Cl)c(=O)oc2cc(OCC(=O)O)ccc12	1044840	ZHDLJFVWOGSHBG-UHFFFAOYSA-N	393.222	4.462	0	30	GIAC	
O=C(Nc1ccc(O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21	2582959	CZJOWGTWDFUJBH-UHFFFAOYSA-N	375.380	4.451	0	30	GIAC	
O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1	1024162	OVRBYVYBQAUEIQ-UHFFFAOYSA-N	383.313	4.203	0	30	GIAC	
Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1Cc1c(F)cccc1Cl	1048842	KSEDDNRBDXWVRK-UHFFFAOYSA-N	378.856	4.120	0	30	GIAC	
O=C(CN1CCCCC1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccc(F)cc1	4335050	YLABMUXTANIIBN-ZJSXRUAMSA-N	391.490	4.162	0	30	GIAC	
O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC1CCCCC1	4343475	PSADCOZJRMBDRQ-UHFFFAOYSA-N	391.514	4.147	0	30	GIAC	
CCOC(=O)C1=C(Nc2ccc(Sc3ccccc3)cc2)C(=O)N(C(C)C)C1	28004272	MWVOGGOTSMCWDD-UHFFFAOYSA-N	396.512	4.318	0	30	GIAC	
CC(C)C(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21	254305524	LNNXWZDCORUHKT-UHFFFAOYSA-N	391.254	4.444	0	30	GIAC	
O=C(O)CC1(CC(=O)NCc2csc(-c3cccs3)n2)CCCCC1	1025522	LSYXYZHZNKLCHQ-UHFFFAOYSA-N	378.519	4.303	0	30	GIAC	
O[C@H](COc1ccc(C(F)(F)F)cn1)CSc1ccc(C(F)(F)F)cn1	1028024	SUPMWGZLXUFWIL-LLVKDONJSA-N	398.328	4.046	0	30	GIAC	
CC(C)(NC(=O)O[C@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1	204758745	YFHRCLAKZBDRHN-INIZCTEOSA-N	389.496	4.005	0	30	GIAC	
O=C(O)c1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1Cl	4324674	ZBBZIYGBUIXQFA-UHFFFAOYSA-N	391.297	4.258	0	30	GIAC	
O=C(Nc1ccc([C@H](O)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21	722995366	KEFYBPPLANNTNC-NRFANRHFSA-N	389.407	4.166	0	30	GIAC	
Cc1ccc(NS(C)(=O)=O)cc1NC(=S)Nc1cccc(Cl)c1C	1026862	WFFKCFWMVQXVAD-UHFFFAOYSA-N	383.926	4.137	0	30	GIAC	
CC[C@@H](C)[C@@H]([C@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1	605699378	PCUHBNWYHLQSBO-KPFFTGBYSA-N	393.524	4.417	0	30	GIAC	
CCN(CC)CCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12	2026616	QHRYTBYGNCJPSS-UHFFFAOYSA-N	379.456	4.267	0	30	GIAC	
O=C1NC(=O)[C@H](Cc2ccc3oc(Cc4ccc5ccccc5c4)nc3c2)S1	3646224	FQCUYGFIIAZMLU-IBGZPJMESA-N	388.448	4.466	0	30	GIAC	
COc1ccc2cc(O)c(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc2c1	6018981	XIMFIRVKPMICRK-UHFFFAOYSA-N	387.819	4.477	0	30	GIAC	
Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1NS(C)(=O)=O	1032594	FMCGFUHNFYUXOE-UHFFFAOYSA-N	387.383	4.029	0	30	GIAC	
O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)Nc1ccc2c(c1)CCO2	1033266	JZDUMAPPYRFWPT-UHFFFAOYSA-N	388.349	4.470	0	30	GIAC	
CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)[C@H](O)[C@H]1c1ccc(C)cc1	2153160	KYNPXZHXVQQSIR-HZPDHXFCSA-N	388.537	4.246	0	30	GIAC	
COc1ccc(OC)c(NC(=O)c2ccccc2NC(=O)c2ccccc2)c1	1024576	RXFIOYKZPNYDGZ-UHFFFAOYSA-N	376.412	4.208	0	30	GIAC	
CCN1CCC[C@H]1CNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C	4322925	BSCCVUAAVZMDBG-LBPRGKRZSA-N	382.291	4.171	0	30	GIAC	
CS(=O)(=O)c1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1	4334704	GZEUNCVVAJGURT-UHFFFAOYSA-N	399.522	4.399	0	30	GIAC	
O=C(CSc1nnc(O)n1-c1ccccc1C(F)(F)F)c1ccc(F)cc1	1030390	IYHDKXQROYSNHJ-UHFFFAOYSA-N	397.353	4.106	0	30	GIAC	
O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCC[C@@H]1c1ccc(F)cc1	4362442	WUJISJKTSNMVKY-QGZVFWFLSA-N	388.489	4.475	0	30	GIAC	
COC(=O)c1sc(-c2cccs2)cc1NS(=O)(=O)c1ccccc1	1027844	BJNGKIGBLODVIA-UHFFFAOYSA-N	379.484	4.064	0	30	GIAC	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Nc1ccccc1OC(F)(F)F	1034167	HVBGRDATUADZOD-LLVKDONJSA-N	379.338	4.354	0	30	GIAC	
NCCCCN1CCCNCCCCCCCC(=O)CCCCCCCC1=O	14516576	AEAOJRNQWFGMNK-UHFFFAOYSA-N	395.632	4.188	0	30	GIAC	biogenic
O=C(CCl)ON=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21	254710562	NCLLHISJVSAFFP-UHFFFAOYSA-N	397.645	4.026	0	30	GIAC	
O=C(O)CN(CCC(F)(F)F)C(=O)OCC1c2ccccc2-c2ccccc21	958742243	URYBKKSQSCMAAH-UHFFFAOYSA-N	393.361	4.275	0	30	GIAC	
Brc1cccn2cc(-c3ccc(I)cc3)nc12	39325757	JCSFSMCRWIXOEA-UHFFFAOYSA-N	399.029	4.368	0	30	GIAC	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C	13818146	KXGVEGMKQFWNSR-MTMHNZSXSA-N	392.580	4.478	0	30	GIAC	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C	253497774	KXGVEGMKQFWNSR-AGNNUGPASA-N	392.580	4.478	0	30	GIAC	
Cc1cc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c2ccccc2n1	4324562	PUMMSADCQZDQQW-UHFFFAOYSA-N	382.414	4.176	0	30	GIAC	
COC(=O)c1sccc1-c1ccc(-c2ccn(C(=O)c3cccs3)n2)o1	1039454	TXFMKUTXVSJMIE-UHFFFAOYSA-N	384.438	4.408	0	30	GIAC	
CCCc1c(C(=O)Nc2cc(-c3ccccc3)nn2C)cnn1-c1ccccc1	4334730	CTTSZVYAFMYVCE-UHFFFAOYSA-N	385.471	4.478	0	30	GIAC	
CC(C)[C@H]1[C@H](C(=O)O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	399740059	XCPJSOLNGLRHTF-CTNGQTDRSA-N	379.456	4.367	0	30	GIAC	
O=c1[nH]nc(SCc2ccccc2)n1-c1ccc(OCc2ccccc2)cc1	1324199	PHHYMVHDXJCIJX-UHFFFAOYSA-N	389.480	4.432	0	30	GIAC	
C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	96030747	KXGVEGMKQFWNSR-LQGMPRNVSA-N	392.580	4.478	0	30	GIAC	
Nc1ccc(-c2ccc(N)c(CCCCC(=O)O)c2)cc1CCCCC(=O)O	196366364	CAEMYPJVSFIYDN-UHFFFAOYSA-N	384.476	4.113	0	30	GIAC	
C[S@](=O)(=NS(=O)(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	101016092	YSFZPNIVZBGKBC-OAQYLSRUSA-N	398.720	4.492	0	30	GIAC	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2C(F)(F)F)NC(=O)N1	5645116	RYUFNTCKIOKXDT-KRWDZBQOSA-N	390.361	4.077	0	30	GIAC	
O=C(c1cccs1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	20443622	FSRGFRLJGPYCNV-UHFFFAOYSA-N	391.418	4.278	0	30	GIAC	
O=c1[nH]nc(SCc2nnc(-c3cccc(Cl)c3)o2)n1C1CCCCC1	15924036	YPKKJKKYCKCALY-UHFFFAOYSA-N	391.884	4.072	0	30	GIAC	
O=C1N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O1	114887520	CMOHSMWDOMUIOJ-HXUWFJFHSA-N	389.476	4.347	0	30	GIAC	
O=c1oc(-c2ccc(Cl)c(Cl)c2)nn1-c1ncccc1C(F)(F)F	1043037	QBYOVSBFWYAKDP-UHFFFAOYSA-N	376.121	4.213	0	30	GIAC	
CC(C)[C@@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1	38548619	OSMMPQFRVPFIQZ-NHCUHLMSSA-N	381.472	4.066	0	30	GIAC	
CCn1nc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)o1	1047642	QWZSUKMNIQRJFT-UHFFFAOYSA-N	385.493	4.116	0	30	GIAC	
O=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@H]1c1cccs1	1041546	YEAODWIFQSUYRG-OALUTQOASA-N	381.428	4.453	0	30	GIAC	
O=C(c1ccc2c(c1)CCO2)N1CCN(C(c2ccccc2)c2ccccc2)CC1	19834805	NMVXUZKMNVRNTP-UHFFFAOYSA-N	398.506	4.169	0	30	GIAC	
O=C(COC(=O)c1cccc(Br)c1)c1ccc(Br)cc1	4336387	PEUKGUWJXCPWPV-UHFFFAOYSA-N	398.050	4.251	0	30	GIAC	
Cc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Cl)cc2)cc1	3643344	DZSWOPCOUIVWTD-UHFFFAOYSA-N	384.867	4.118	0	30	GIAC	
O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccc(Cl)c1	1028826	KWTSONSHKOWMPS-UHFFFAOYSA-N	381.741	4.339	0	30	GIAC	
COc1cc(CCC(C)=O)ccc1OC(=O)c1c(-c2ccccc2)noc1C	1048821	DNYQADRHUUUINC-UHFFFAOYSA-N	379.412	4.399	0	30	GIAC	
CC(C)c1ccc(NC(=O)CSc2nnc(Cc3ccsc3)n2C)cc1	1047547	WIIZHXGKMPBLAD-UHFFFAOYSA-N	386.546	4.322	0	30	GIAC	
CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1	100073838	FUIYMYNYUHVDPT-OKILXGFUSA-N	394.475	4.099	0	30	GIAC	
CCOC(=O)c1cccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)cn2)c1	606241669	UCMSNSNLAVIRMS-IBGZPJMESA-N	397.475	4.392	0	30	GIAC	
CCC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21	254480083	RLHVJMQEAVPXEP-UHFFFAOYSA-N	377.227	4.198	0	30	GIAC	
O=S(=O)(CCSc1nccc(-c2ccc(Cl)cc2)n1)c1ccccc1	1038623	RCAHMKFNAHOZAQ-UHFFFAOYSA-N	390.917	4.363	0	30	GIAC	
FC(F)(F)CO[C@@H]1CC[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	6091974	ULCWZQJLFZEXCS-UONOGXRCSA-N	396.196	4.196	0	30	GIAC	
O=C(O)[C@H]1c2ccoc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21	725240497	JUCFDERJXCXHPL-OAQYLSRUSA-N	389.407	4.213	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	96330917	RUDATBOHQWOJDD-NSTONUSHSA-N	392.580	4.478	0	30	GIAC	
O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1ccc(F)cc1F	4324540	VRIPMAPMGMALOI-UHFFFAOYSA-N	398.291	4.355	0	30	GIAC	
COC(=O)c1c(C)c2c(c(C)c1OC)OC(=O)c1c(C)cc(OC)c(C)c1O2	32290948	HJOIJGXPJAWTJZ-UHFFFAOYSA-N	386.400	4.049	0	30	GIAC	
O=S(=O)(c1ccccc1Cl)n1nccc1-c1cc(-c2ccccc2)no1	4394659	NOQKEYDKOQNXJS-UHFFFAOYSA-N	385.832	4.096	0	30	GIAC	
COCOc1cc2c(cc1C=O)[C@@H]1CC[C@]3(C)[C@@H](OCOC)CC[C@@H]3[C@@H]1CC2	97974728	PGRCGHQMTWFDPC-DCPIRQFCSA-N	388.504	4.327	0	30	GIAC	in-vitro
COc1ccc(-c2cnc3nc(SCC=Cc4ccccc4)nn3c2N)cc1	2265279085	SQVRRBQKPVFIEJ-UHFFFAOYSA-N	389.484	4.188	0	30	GIAC	
O=C(Nc1ccc(OC(F)(F)F)cc1)Oc1ccccc1N1CCOCC1	4362234	RSKDHKMIWVIPDE-UHFFFAOYSA-N	382.338	4.033	0	30	GIAC	
CCOC(=O)c1c(CN(C)c2ccccc2)oc2ccc(O)c(CN(C)C)c12	33886715	CNGNALRNTGNSIC-UHFFFAOYSA-N	382.460	4.013	0	30	GIAC	
O=C(NCCSCc1c(F)cccc1Cl)c1ccc2nccnc2c1	4334583	WJPFRQATOSKDDB-UHFFFAOYSA-N	375.856	4.086	0	30	GIAC	
CCN(CC)CCOCc1cc(Br)cc(Br)c1OC	5847920	NPKOWFSBIXNSIE-UHFFFAOYSA-N	395.135	4.079	0	30	GIAC	
Brc1ccc(-c2csc(/C=C/C=C/N3CCOCC3)n2)cc1	59602414	GKLWPELYIPVRAW-OWEXKTHJSA-N	377.307	4.432	0	30	GIAC	
Cc1nc(Cl)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)c(C)c1Cl	114053603	QJOAGGIONCIMFQ-UHFFFAOYSA-N	397.174	4.042	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)c1csc(COc2ccc3nonc3c2)n1	1039241	YTOBNDGPNKDSDO-UHFFFAOYSA-N	386.820	4.164	0	30	GIAC	
O=C(CC=NOCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(Cl)c1	254799603	ZMDBQBRIJXRPNH-UHFFFAOYSA-N	382.203	4.433	0	30	GIAC	
CCN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1	2265327743	GWTXFFZYRVGVSD-GOSISDBHSA-N	376.497	4.435	0	30	GIAC	
O=c1c2c([nH]c3c(Cl)cccc13)Cc1c([nH]c3c(Cl)cccc3c1=O)C2	5425406	DDVFOLVGRBHZJB-UHFFFAOYSA-N	383.234	4.171	0	30	GIAC	
CCCCC[C@H]1O[C@H]1CCCCCC/C=C/C=C/C=C/C(=O)OC(CO)CO	222183372	FPGUPMILQWFADI-UJJKFIADSA-N	394.552	4.240	0	30	GIAC	
O=C(c1ccccc1C(F)(F)F)N1CCCN(CCc2ccccc2)CC1	4324614	UUIQYJLAYAVVNU-UHFFFAOYSA-N	376.422	4.096	0	30	GIAC	
O=C(O)c1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F	4390183	GHFIXVYGOFIIAH-KRWDZBQOSA-N	388.345	4.168	0	30	GIAC	
CC(C)c1ccc(NC(=O)N2CCCN(CCOc3ccccc3)CC2)cc1	4395048	HPBNPGYTVZEICU-UHFFFAOYSA-N	381.520	4.429	0	30	GIAC	
C[C@@H]1CCc2c(sc3nc(SCC(N)=O)nc(NCc4ccccc4)c23)C1	1034719	SCOGESLYNZEHRE-GFCCVEGCSA-N	398.557	4.006	0	30	GIAC	
S=C(NCCNC(=S)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1	3126813	ZENLWMOQVLDCEM-UHFFFAOYSA-N	399.372	4.266	0	30	GIAC	
Cn1c(-c2ccc(Cl)cc2)cs/c1=N\C(=S)NCCc1ccccc1	4698103	KOTXPSQYMWIUCC-QOCHGBHMSA-N	387.961	4.425	0	30	GIAC	
COc1cc(C(F)(F)F)c(C(=O)NCc2ccc(Cl)cc2Cl)cn1	1042947	OBSBYJSZMPGWPM-UHFFFAOYSA-N	379.165	4.346	0	30	GIAC	
C[C@]12CC[C@@H]3c4cc(I)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	5764424	JZYOQPBSKIOCIK-XSSYPUMDSA-N	398.284	4.214	0	30	GIAC	
CCOC(=O)C(Cc1cccc2ccccc12)(C[C@H]1CCCO1)C(=O)OCC	6463316	XGSMOSALSJBVLR-LJQANCHMSA-N	384.472	4.064	0	30	GIAC	in-vitro
COC(=O)C1=C(Nc2ccc(OC(=O)c3ccccc3Cl)cc2)CSC1	1038313	HHANBOVJXNRVJA-UHFFFAOYSA-N	389.860	4.145	0	30	GIAC	
CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c1ccccc1	1038728	YLDDDOBCFOEZNY-UHFFFAOYSA-N	395.571	4.320	0	30	GIAC	
CCOC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1Sc1ccccn1	1034934	VEBUQNMQOWOKNA-UHFFFAOYSA-N	395.271	4.297	0	30	GIAC	
O=C(c1cccs1)N1CCCn2c(SCc3ccccc3Cl)nnc21	1035720	SVFGNLWKAOKOBM-UHFFFAOYSA-N	390.921	4.336	0	30	GIAC	
CS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1C1CC1	95937856	JFVKDAWQJYGJPJ-UHFFFAOYSA-N	389.404	4.186	0	30	GIAC	
CNc1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)OC)ccc32)c2ccccc2)cc1	2242124621	KASRBMLHGYYOMZ-DQRAZIAOSA-N	399.450	4.447	0	30	GIAC	
O=S(=O)(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc(Cl)cc1	1033448	DBZQYHSOOFASOE-UHFFFAOYSA-N	391.905	4.110	0	30	GIAC	
O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1	1029963	YREAOWPOXFZRSA-UHFFFAOYSA-N	388.139	4.418	0	30	GIAC	
COc1c(Cc2ccccc2O)c(O)cc(O)c1C(=O)CCc1ccccc1	4098325	WKYGVDYQMIWYES-UHFFFAOYSA-N	378.424	4.218	0	30	GIAC	biogenic,in-vitro
COc1cc(Cl)cc([C@H](C)Nc2cc(F)ccc2S(C)(=O)=O)c1OC	16697499	QFERHMHAQLSNAW-JTQLQIEISA-N	387.860	4.073	0	30	GIAC	
CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)[C@H](O)[C@@H]1c1ccc(C)cc1	2153152	KYNPXZHXVQQSIR-JKSUJKDBSA-N	388.537	4.246	0	30	GIAC	
Cc1cc(C)n(-c2nnc(SCC(=O)N(C(C)C)C(C)C)c3ccccc23)n1	1366874	IFRFJWMIFVSMRZ-UHFFFAOYSA-N	397.548	4.170	0	30	GIAC	
O=C(N=S1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1	4361688	QMBJOXAJUXVWSC-UHFFFAOYSA-N	395.311	4.092	0	30	GIAC	
CCCCOCCOC(=O)CCCCCCCC(=O)OCCOCCCC	5821444	LOOYQSKMLPFZQX-UHFFFAOYSA-N	388.545	4.437	0	30	GIAC	
CC(C)(C)c1ccc(/C(=C/C(=O)N2CCOCC2)c2ccnc(Cl)c2)cc1	103216889	QEUOHPLVFSQWME-CYVLTUHYSA-N	384.907	4.323	0	30	GIAC	
CC(C)[C@]1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	232855094	UJMZVAGGCRJAGP-QHCPKHFHSA-N	379.456	4.368	0	30	GIAC	
O=C(O)CCc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1	722974272	VVAFRVHUTAOVMN-UHFFFAOYSA-N	388.423	4.460	0	30	GIAC	
Brc1cc(I)cnc1OCc1ccccc1	95830471	PZCLVVGWQBEDRK-UHFFFAOYSA-N	390.018	4.028	0	30	GIAC	
CCOC(=O)c1csc(NC(=O)CSc2cc(Cl)ccc2Cl)n1	1043272	IYMYEIJFWKJJAF-UHFFFAOYSA-N	391.301	4.357	0	30	GIAC	
C[C@@H]1CCc2c(sc3[nH]c(=O)n(-c4ccc(Cl)c(Cl)c4)c(=O)c23)C1	1033737	JTOGRUJZGLYYEJ-MRVPVSSYSA-N	381.284	4.172	0	30	GIAC	
C[C@H](NC(=O)/C=C\C(=O)O)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	148575248	NKPCAAMLVDTZOB-DJGFSLSQSA-N	392.282	4.465	0	30	GIAC	
O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)s1)Nc1ccccc1	4394798	MDCAQWYYVXKMRB-UHFFFAOYSA-N	396.419	4.350	0	30	GIAC	
C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12	1366191	MKYNSOSBLVPMPL-QWRGUYRKSA-N	389.912	4.041	0	30	GIAC	
CCOC(=O)c1c(-c2c(C)nn(C)c2Oc2ccc(Cl)cc2)noc1C	536554685	DIEPUWQUHYMBML-UHFFFAOYSA-N	375.812	4.314	0	30	GIAC	
C[S@](=O)(=NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(Cl)cc1	100218651	SFDSMCUFQUCMNZ-OAQYLSRUSA-N	398.720	4.492	0	30	GIAC	
O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1Oc1ccc([N+](=O)[O-])cn1	5332074	QSPGJLSCCSDJQD-UHFFFAOYSA-N	385.379	4.328	0	30	GIAC	
CC(C)C(=O)ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21	254759807	ZQOPAEIXHLOFJY-UHFFFAOYSA-N	391.254	4.444	0	30	GIAC	
C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	621836	KXGVEGMKQFWNSR-QGUYQWKCSA-N	392.580	4.478	0	30	GIAC	
O=C(CN1CCCCC1)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(F)cc1	4335053	YLABMUXTANIIBN-URXFXBBRSA-N	391.490	4.162	0	30	GIAC	
[N-]=[N+]=NCCCCN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21	396175747	BCWAOXCPEFZRDL-UHFFFAOYSA-N	394.431	4.413	0	30	GIAC	
O=C(NC1(C(=O)O)CC2(CCC2)C1)OCC1c2ccccc2-c2ccccc21	409434606	YRIQRDGQHSNWHD-UHFFFAOYSA-N	377.440	4.313	0	30	GIAC	
CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC2(CC1)CC[C@@H](C(=O)O)O2	953089678	KVDHYTARSCSUIX-DKTYTTGXSA-N	389.492	4.369	0	30	GIAC	
O=C(O)[C@@H]1C2CCC(CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21	253183022	JYRVARBAKGORKU-XFMWISLNSA-N	377.440	4.263	0	30	GIAC	
O=C(NC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)c1ccccc1	1044208	CCTAQADCHRJUBO-UHFFFAOYSA-N	377.271	4.028	0	30	GIAC	
CCCC1([C@H](O)CC=C[C@@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O)CCC1	2265369571	HJVBXPOYFHMZAS-KOUHRCEDSA-N	392.536	4.031	0	30	GIAC	
O=C(CCCCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21	254756725	CZBHXDJJGYRTPP-UHFFFAOYSA-N	391.254	4.153	0	30	GIAC	
CCOC(=O)COc1c(C=Nc2ccccc2)cc(Br)cc1OC	263632724	FQAONYJWQMTZDE-UHFFFAOYSA-N	392.249	4.150	0	30	GIAC	
COc1ccc([C@@H]2O[C@@H](C(=O)O)[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1	34497072	MSVWUXLRSKRKFZ-QRVBRYPASA-N	399.443	4.156	0	30	GIAC	
CCCCC[C@H](O)[C@@H](C[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1)OC	96347691	CSEYSTSQDZMWAI-JSXRDJHFSA-N	380.525	4.070	0	30	GIAC	
CCN(CC[N+](C)(C)N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1	111392382	KNZLNWGTCUAMND-QURGRASLSA-N	391.883	4.440	0	30	GIAC	
Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)c1c(c3ccccc3oc1=O)O2	4334682	UERXJMJYYAJJRR-HNNXBMFYSA-N	392.798	4.124	0	30	GIAC	
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(F)(F)F)C(=O)O	698440131	VBHFZCHEAYWHEA-KRWDZBQOSA-N	393.361	4.273	0	30	GIAC	
Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(I)cc1	1047084	LROISUGHANSTEX-UHFFFAOYSA-N	395.631	4.380	0	30	GIAC	
CCOC(=O)c1sc(SC(C)C)c2c1-c1ccccc1N(C)S2(=O)=O	1037758	OTMBRMXHLSASKV-UHFFFAOYSA-N	397.543	4.231	0	30	GIAC	
Cc1sc(NC(=O)C2CCC2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C	1365791	AHKJOISSEINDBP-UHFFFAOYSA-N	383.517	4.402	0	30	GIAC	
O=CC(=NNc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Br)cc1	254386892	IYDUEVYWWWGMCI-UHFFFAOYSA-N	399.166	4.318	0	30	GIAC	
O=C(NC(=O)c1cnccc1C(F)(F)F)Nc1ccc(Cl)cc1Cl	1042984	HZSZSEVLHNUUIX-UHFFFAOYSA-N	378.137	4.369	0	30	GIAC	
O=c1c(OS(=O)(=O)Cc2ccccc2)c(-c2ccccc2)oc2ccccc12	4321578	XCAAJSCRFYGJOQ-UHFFFAOYSA-N	392.432	4.369	0	30	GIAC	
CC(C)[C@@H]1[C@@H](C(=O)O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	399740064	XCPJSOLNGLRHTF-PZJWPPBQSA-N	379.456	4.367	0	30	GIAC	
CC(C)(C)c1cc(C(=O)Nc2ccc3c(c2)OCO3)n(Cc2ccc(F)cc2)n1	1029379	VXKQTBWNLBELDF-UHFFFAOYSA-N	395.434	4.349	0	30	GIAC	
O=S1(=O)C=Cc2ccc(NC(=S)Nc3ccccc3C(F)(F)F)cc21	1040525	LZTIFQMQKNQCAB-UHFFFAOYSA-N	384.404	4.272	0	30	GIAC	
CCCC1([C@H](O)CC=C[C@@H]2[C@@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O)CCC1	2265369572	HJVBXPOYFHMZAS-YXYSEUPNSA-N	392.536	4.031	0	30	GIAC	
O=C(CN1CCCCC1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(F)cc1	4335052	YLABMUXTANIIBN-QPPBQGQZSA-N	391.490	4.162	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	85541497	RUDATBOHQWOJDD-DKIBGXRTSA-N	392.580	4.478	0	30	GIAC	
C[S@@](=O)(=NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(Cl)cc1	13466056	SFDSMCUFQUCMNZ-NRFANRHFSA-N	398.720	4.492	0	30	GIAC	
O=C(O)[C@@H]1C[C@@]12CCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	400054752	FINYOQCZMKHUAB-NZQKXSOJSA-N	377.440	4.122	0	30	GIAC	
O=C(NCc1ccc(Cl)c(Cl)c1)c1cccnc1OCC(F)(F)F	1043041	MAGWZBFAPPIJIO-UHFFFAOYSA-N	379.165	4.260	0	30	GIAC	
CC(C)(C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)s2)cc1	4394865	DNCLNDWPXSMJLT-UHFFFAOYSA-N	385.518	4.023	0	30	GIAC	
O=C(NC12CCCC(C(=O)O)(C1)C2)OCC1c2ccccc2-c2ccccc21	725240684	WDDPHMACOUFZCG-UHFFFAOYSA-N	377.440	4.313	0	30	GIAC	
CCCCc1ccc(NC(=O)NCCNc2nccc(C(F)(F)F)n2)c(C)c1	4299452	KTHOTTHFKMVBFM-UHFFFAOYSA-N	395.429	4.380	0	30	GIAC	
Cc1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)oc1C(=O)O	725240718	YMZSGLJTZVZTRG-UHFFFAOYSA-N	377.396	4.325	0	30	GIAC	
CCOC(=O)C1(Sc2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1	35878365	QRVCHPSXQHAWMM-UHFFFAOYSA-N	383.485	4.251	0	30	GIAC	
CO/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1	113828494	IKCXDZCEWZARFL-FOWTUZBSSA-N	389.367	4.005	0	30	GIAC	in-vitro
O=C(c1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	20443616	RTPJHWWSDAJCGJ-UHFFFAOYSA-N	385.389	4.216	0	30	GIAC	
CCOC(=O)/C=C(\C)NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C	4323817	GAUVNBSGGPTRFV-CMDGGOBGSA-N	383.231	4.154	0	30	GIAC	
O=C(O)[C@H]1[C@@H](c2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21	2545942	SQMOPSBYDIMJRP-FYYLOGMGSA-N	399.446	4.488	0	30	GIAC	
CC(C)(C)c1ccc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1	20223953	NCOWSKNXXMAMQB-UHFFFAOYSA-N	391.437	4.360	0	30	GIAC	
O=C(NCc1ccc(Cl)cc1Cl)c1cccnc1OCC(F)(F)F	1043042	FHROGIKZNKZGTQ-UHFFFAOYSA-N	379.165	4.260	0	30	GIAC	
O=C(Nc1cccc(NC(=O)c2c(F)cccc2F)n1)c1c(F)cccc1F	1048272	IRNIJLQFIUUDTQ-UHFFFAOYSA-N	389.308	4.143	0	30	GIAC	
O=C(O)CSC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	725240493	JLVRIMPZFVGYCB-UHFFFAOYSA-N	397.496	4.218	0	30	GIAC	
CCCCC(=O)Nc1cncc(-c2cc3cnn([C@@H]4CCCCO4)c3cn2)c1	498050559	NGBLQQMPEKBWFH-NRFANRHFSA-N	379.464	4.321	0	30	GIAC	
O=[P@@](c1ccccc1)(c1cccc(Cl)c1)[C@H](O)C(Cl)(Cl)Cl	1713540	NHFNXRYSAWRMDP-ZSEKCTLFSA-N	384.026	4.343	0	30	GIAC	
Cc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Oc1ccc(F)cc1	2153904	YHTRNAZUNPQUOL-UHFFFAOYSA-N	378.274	4.204	0	30	GIAC	
COc1ccc(Cc2nnc(S)n2-c2ccc(C)c(Cl)c2)cc1OC	1045983	GDMOSTALIWRZTH-UHFFFAOYSA-N	375.881	4.126	0	30	GIAC	
O=C(O)C1C[C@@H]2C[C@H](C1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	725240402	BXRVKYRNEQLRMJ-SJPCQFCGSA-N	391.467	4.368	0	30	GIAC	
COc1ccccc1C(=O)NC(Nc1ccccc1)(C(F)(F)F)C(F)(F)F	1036957	XAMVVAWPEAKFAL-UHFFFAOYSA-N	392.299	4.358	0	30	GIAC	
C(=NNc1ccccc1Oc1ccccc1)c1cnc(N2CCOCC2)s1	254820706	XTIMUKJTFHEPMN-UHFFFAOYSA-N	380.473	4.218	0	30	GIAC	
CN(Cc1nnc(-c2ccc3ccccc3c2)o1)c1nnc(C(F)(F)F)s1	1034158	OYWHHVKGVZOQLS-UHFFFAOYSA-N	391.378	4.397	0	30	GIAC	
O=[P@@](c1ccccc1)(c1cccc(Cl)c1)[C@@H](O)C(Cl)(Cl)Cl	1713542	NHFNXRYSAWRMDP-ASSNKEHSSA-N	384.026	4.343	0	30	GIAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2CCC[C@@]1(C(=O)O)C2	253188039	VRVKYEBMYXINBO-CMJOXMDJSA-N	377.440	4.265	0	30	GIAC	
Cc1onc(-c2ccccc2)c1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1	1028471	DBZWHVWGSXAFOB-UHFFFAOYSA-N	396.874	4.427	0	30	GIAC	
Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	19924707	PSNYCKRYGURWRA-UHFFFAOYSA-N	395.425	4.262	0	30	GIAC	
CC(C)C1=CC2=CC[C@H]3[C@@](C)(C(=O)OC[C@@H](O)CO)CCC[C@]3(C)[C@@H]2CC1	96347175	HBKBEZURJSNABK-XCWFNORRSA-N	376.537	4.018	0	30	GIAC	
O=C(N[C@H](C(=O)O)C1CC(F)(F)C1)OCC1c2ccccc2-c2ccccc21	409432328	NJEQLTVNRMWSMS-SFHVURJKSA-N	387.382	4.024	0	30	GIAC	
CN([C@@H]1C[C@H]2C=C[C@H]1C2)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	100239625	PSPQVRZBZYSVBQ-PKFCDNJMSA-N	399.356	4.309	0	30	GIAC	
O=C(CSCCS(=O)(=O)c1ccccc1)Sc1ccc(Cl)cc1	4344808	CWGPQWIOBQGSRX-UHFFFAOYSA-N	386.947	4.166	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1	19880082	OSZUEADDBITSNY-UHFFFAOYSA-N	384.789	4.108	0	30	GIAC	
O=C(N[C@H](C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2)OCC1c2ccccc2-c2ccccc21	300897159	IKUIBQOKBVWRQQ-QYZKDEOYSA-N	391.467	4.415	0	30	GIAC	
CCC(=O)Oc1c(Br)cc(Br)cc1Br	33606638	AYPLUWLTDGVVIR-UHFFFAOYSA-N	386.865	4.290	0	30	GIAC	
O=S(=O)(c1ccc2c3c(cccc13)CC2)N1CCS[C@H]1c1ccccc1	5234183	VGQZCLSJVOBVLN-NRFANRHFSA-N	381.522	4.375	0	30	GIAC	
CC(C)c1ccc2[nH]c3nc(SCC(=O)N4CCCC[C@@H]4C)nnc3c2c1	1366252	HVMYHHIXYFQPIK-ZDUSSCGKSA-N	383.521	4.123	0	30	GIAC	
O=C(NC[C@]1(C(=O)O)C[C@H]2CC[C@H]1C2)OCC1c2ccccc2-c2ccccc21	725244317	HNYYZVOUKAGRIE-CCHLGUQTSA-N	391.467	4.416	0	30	GIAC	
FC(F)(F)Oc1ccc(NC(=S)Nc2ccccc2N2CCOCC2)cc1	13658611	ANVKXCZSHDOQQI-UHFFFAOYSA-N	397.422	4.231	0	30	GIAC	
CNc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1N	33605635	ZBKAXLRWIUXFRC-UHFFFAOYSA-N	386.543	4.218	0	30	GIAC	
O=C(N[C@@H](C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2)OCC1c2ccccc2-c2ccccc21	300897156	IKUIBQOKBVWRQQ-CTPFPFKQSA-N	391.467	4.415	0	30	GIAC	
C[C@H](NC(=O)/C=C/C(=O)O)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	1846306	NKPCAAMLVDTZOB-HWLHTRRRSA-N	392.282	4.465	0	30	GIAC	in-man
CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)[C@@H](O)[C@H]1c1ccc(C)cc1	2153161	KYNPXZHXVQQSIR-CVEARBPZSA-N	388.537	4.246	0	30	GIAC	
O=S(=O)(Oc1ccccc1)c1cc(Br)c(Br)s1	2144462	VVHQVYPCVMBRET-UHFFFAOYSA-N	398.097	4.041	0	30	GIAC	
O=C(Nc1ccc2nccnc2c1)c1cnn(-c2ccccc2)c1C(F)(F)F	1034825	KOZULFCVGYPUEU-UHFFFAOYSA-N	383.333	4.087	0	30	GIAC	
CCCCC(=O)Nc1cncc(-c2cc3cnn([C@H]4CCCCO4)c3cn2)c1	498050562	NGBLQQMPEKBWFH-OAQYLSRUSA-N	379.464	4.321	0	30	GIAC	
COC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccco1	223726675	GNBRZXUEDYFXIZ-HXUWFJFHSA-N	377.396	4.032	0	30	GIAC	
Cc1ccccc1C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCCCC2)O1	1036963	IFRAGEJHYWXHDC-UHFFFAOYSA-N	393.331	4.435	0	30	GIAC	
O=C(NC(Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F)c1cccnc1	3118481	BTPYEWISNMPZFF-UHFFFAOYSA-N	397.706	4.398	0	30	GIAC	
CC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H](OC(C)=O)CC[C@H]32)CC1=O	253497713	HWAOMBULLIBDHL-LIOKBFBGSA-N	390.520	4.072	0	30	GIAC	
O=C(NC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)C1CCCCC1	1037003	XSVOPCSZDLWBIP-UHFFFAOYSA-N	383.319	4.295	0	30	GIAC	
Clc1ccc(N/C=C/c2nnnn2-c2ccc(Br)cc2)cc1	100209594	YVUJHRVDCMWTIL-MDZDMXLPSA-N	376.645	4.161	0	30	GIAC	
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	59873938	XOFSFAAPNZBHAY-ROHWNPGJSA-N	392.495	4.094	0	30	GIAC	
Cc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1N1CCCCC1	1033195	UKXGHSMJGLOUEC-UHFFFAOYSA-N	398.304	4.447	0	30	GIAC	
CCOC(=O)C[C@@H](Sc1ccccc1N)c1cc(OC)c(OC)c(OC)c1	1041552	WUYBYEYBTLBQPZ-GOSISDBHSA-N	391.489	4.081	0	30	GIAC	
Cc1ccc([S@@](C)(=O)=NC(=O)NC(=O)c2c(Cl)cccc2Cl)cc1	100218558	VPJUKSABJYLMKI-XMMPIXPASA-N	385.272	4.309	0	30	GIAC	
COc1cc(NC(=O)OC(C)(C)C)c(C(=O)OCc2ccccc2)cc1OC	1083819338	HQLLKTFWZOKXHS-UHFFFAOYSA-N	387.432	4.408	0	30	GIAC	
CCOC(=O)[C@@](NC(=O)Nc1ccccc1)(Nc1ccc(C)cc1)C(F)(F)F	3138626	WUVHIQVVINYSJA-SFHVURJKSA-N	395.381	4.050	0	30	GIAC	
COC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	195777689	KCJAIIWTXPHZTB-HNNXBMFYSA-N	376.766	4.095	0	30	GIAC	
CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	6031555	LIZWBGZACPSUNY-MDXUQPGDSA-N	388.548	4.305	0	30	GIAC	
COc1cc(C(F)(F)F)c(C(=O)NCc2ccc(Cl)c(Cl)c2)cn1	1042950	HRWUUJPYWRHQTJ-UHFFFAOYSA-N	379.165	4.346	0	30	GIAC	
O=C(CSCCS(=O)(=O)c1ccccc1)Sc1cccc(Cl)c1	4344810	KZAWGRVIGNGQQQ-UHFFFAOYSA-N	386.947	4.166	0	30	GIAC	
O=C(O)c1cc(/N=N/c2cc(Cl)c(S(=O)(=O)O)cc2Cl)ccc1O	38611057	VJSUYQYVHLZSCF-WUKNDPDISA-N	391.188	4.059	0	30	GIAC	
Cc1cccc(C)c1O[S@](=O)N(C)C(=O)Oc1cccc2c1OC(C)(C)C2	39274988	BFWWWLACAPBGSN-HHHXNRCGSA-N	389.473	4.105	0	30	GIAC	
COc1cc(C(F)(F)F)c(C(=O)NCc2cc(Cl)ccc2Cl)cn1	1042948	NLDAKVXINZLFJD-UHFFFAOYSA-N	379.165	4.346	0	30	GIAC	
O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(OCc2ccccc2)cc1	1030881	RZJKMIJCLHVDRY-UHFFFAOYSA-N	376.412	4.316	0	30	GIAC	
CC(C)C1=CC2=CC[C@@H]3[C@@](C)(C(=O)OC[C@H](O)CO)CCC[C@]3(C)[C@@H]2CC1	96347174	HBKBEZURJSNABK-FQVVGKCUSA-N	376.537	4.018	0	30	GIAC	
CN(C)C(COc1ccc(Cl)cc1Cl)=C1N=C(c2ccccc2)OC1=O	2265279793	WOPZBCJLGSPHLE-UHFFFAOYSA-N	391.254	4.149	0	30	GIAC	
O=C(NCCc1ccccn1)c1csc(Cc2c(Cl)cccc2Cl)n1	1034824	FHNWNNAGNJHXIE-UHFFFAOYSA-N	392.311	4.408	0	30	GIAC	
O=C(NCc1csc(-c2cccs2)n1)Nc1cc(F)cc2c1OCOC2	4389383	KMDIRBFBUCSHOM-UHFFFAOYSA-N	391.449	4.199	0	30	GIAC	
CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1	4215585	JSELIWGNAHBPAE-UHFFFAOYSA-N	395.591	4.448	0	30	GIAC	in-man
COC(=O)c1nn(-c2ccccc2)c(Cl)c1C=NOCc1ccc(C)cc1	254872740	WMMDEQRHMRDZQI-UHFFFAOYSA-N	383.835	4.171	0	30	GIAC	
CN1CCN(c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1	4307404	OZIMKGIAXSLLHC-UHFFFAOYSA-N	378.398	4.101	0	30	GIAC	
Fc1ccc(CN2CCCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1	4299385	HHVRVYVZSFMCAY-UHFFFAOYSA-N	377.916	4.384	0	30	GIAC	
O=C(O)C[C@@H]1CC2(CC2)CN1C(=O)OCC1c2ccccc2-c2ccccc21	1535543883	YCVKSFZEBAHDHL-OAHLLOKOSA-N	377.440	4.265	0	30	GIAC	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccc(C(C)(C)C)cc1	4325106	HAZUJQDJNWSIFR-UHFFFAOYSA-N	389.521	4.187	0	30	GIAC	
CSc1cc(C(F)(F)F)c(-c2noc(=O)n2-c2ccc(C)cc2C)cn1	1043069	HDSVDSFYYXLAMN-UHFFFAOYSA-N	381.379	4.245	0	30	GIAC	
COc1ccc(Oc2c(Cl)cnn(-c3ccc(F)c(Cl)c3)c2=O)cc1	1023868	KKWVKIUHZRHFCN-UHFFFAOYSA-N	381.190	4.479	0	30	GIAC	
CC(=O)ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccc(Cl)cc21	254592007	HDURRQKUTLRNLV-UHFFFAOYSA-N	396.752	4.173	0	30	GIAC	
O=C(O)C1C[C@@H]2CC[C@H](C1)N2C(=O)OCC1c2ccccc2-c2ccccc21	704731879	CSXZKFDKDJHILR-MQVJKMGUSA-N	377.440	4.263	0	30	GIAC	
CCCCCn1c(SCc2ncc(C(F)(F)F)cc2Cl)n[nH]c1=O	3127537	WTPKQYRHKXJJQU-UHFFFAOYSA-N	380.823	4.121	0	30	GIAC	
CN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2ccccc2Cl)cc1	238790200	RJCABZNRFMFAHI-UHFFFAOYSA-N	379.935	4.238	0	30	GIAC	
O=C(NC1CC2(C1)[C@H](C(=O)O)C2(F)F)OCC1c2ccccc2-c2ccccc21	1554770392	CTLPNLUJIQWKMY-CEAUVVPESA-N	399.393	4.024	0	30	GIAC	
COCCCOc1c(CNC2CCCCC2)c(C)nn1-c1ccc(F)cc1F	536555949	JCXSOLIJRMMWHV-UHFFFAOYSA-N	393.478	4.297	0	30	GIAC	
O=C(O)CC1(CC(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)CCCCC1	1025553	FLOFVJIYQMIDPN-UHFFFAOYSA-N	399.516	4.410	0	30	GIAC	
O=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1cccs1	1041545	YEAODWIFQSUYRG-RBUKOAKNSA-N	381.428	4.453	0	30	GIAC	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H](c2ccc(OCc3ccccc3)cc2)C1	95616934	WVFJSAFCQAEXDG-PMACEKPBSA-N	397.471	4.301	0	30	GIAC	
Cc1onc(-c2ccc(F)cc2)c1C(=O)N1CCN(c2cccc(Cl)c2)CC1	21103827	XUSXORTUBZRFOJ-UHFFFAOYSA-N	399.853	4.405	0	30	GIAC	
CS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2	1038336	VHOSQVFMVZSMKA-UHFFFAOYSA-N	382.894	4.408	0	30	GIAC	
C[S@@](=O)(=NS(=O)(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	13466260	YSFZPNIVZBGKBC-NRFANRHFSA-N	398.720	4.492	0	30	GIAC	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=S)NCc1ccco1	1040907	UDBVSXNTJKZWCT-UHFFFAOYSA-N	396.312	4.373	0	30	GIAC	
COc1cc(C(=O)O[C@@H](Cc2ccccc2)C(F)(F)F)cc(OC)c1OC	4390131	LNQAMOYOLGDWQS-INIZCTEOSA-N	384.350	4.043	0	30	GIAC	
O=C(O)[C@H]1N(C(=O)OCC2c3ccccc3-c3ccccc32)CC12CCCC2	725240633	SKAREJGZBNVATM-HXUWFJFHSA-N	377.440	4.265	0	30	GIAC	
Cc1cc(C)c(-n2c(SCc3nc4ccccc4s3)n[nH]c2=O)c(C)c1	15923255	IPZWQGRVXNPNCF-UHFFFAOYSA-N	382.514	4.388	0	30	GIAC	
CN1C(C)(C)CC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1(C)C	1998632	YZLDURCREAJHLI-FQEVSTJZSA-N	381.516	4.117	0	30	GIAC	
O=C(CSC1=NN[C@H](c2ccccn2)S1)Nc1ccc(C(F)(F)F)cc1	4365906	DHPJRZFBJOWYTH-AWEZNQCLSA-N	398.435	4.078	0	30	GIAC	
Cc1csc(NC(=O)CSCC(=O)O)c1-c1nc2ccccc2s1	4324857	LEQFDVXRABXIMC-UHFFFAOYSA-N	378.500	4.090	0	30	GIAC	
Cc1ccc(NC(=O)NCCSCc2ccc(CN(C)C)o2)cc1Cl	3991695	WEYNBWVKOYCCQT-UHFFFAOYSA-N	381.929	4.358	0	30	GIAC	in-vivo
CN(C)C=C(c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1	20387250	WHOKKIDCOFLCLP-UHFFFAOYSA-N	390.814	4.088	0	30	GIAC	
COc1ccnc(CSc2nc3cc(OC(F)(F)F)ccc3[nH]2)c1OC	59137426	FSZQJQGULJZZGZ-UHFFFAOYSA-N	385.367	4.166	0	30	GIAC	
O=C(NC1CCN(Cc2c(F)cccc2Cl)CC1)c1c(F)cccc1F	4395052	SMZXMBZJDIJQIW-UHFFFAOYSA-N	382.813	4.152	0	30	GIAC	
O=C(O)CCC/C=C\C[C@@H]1C(=O)CC(=O)[C@@H]1CC[C@@H](O)CC1CCCCC1	238791459	PIPQNTASWLMKSF-BYOMGRGRSA-N	378.509	4.073	0	30	GIAC	
CC(=O)c1ccc2c(N)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1	1032000	PBNYMJYBZADPMH-UHFFFAOYSA-N	379.363	4.352	0	30	GIAC	
COc1cc(C(F)(F)F)c(C(=O)NCc2cccc(Cl)c2Cl)cn1	1042946	YTZXALOHZJDLEB-UHFFFAOYSA-N	379.165	4.346	0	30	GIAC	
O=C(c1ccccc1)c1cc(Br)ccc1I	232471778	CZMAVXYDVPUPOD-UHFFFAOYSA-N	387.014	4.285	0	30	GIAC	
O=C(c1ccc(F)cc1)C1CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1	4302734	SMVCTVAJINAZBI-UHFFFAOYSA-N	381.426	4.450	0	30	GIAC	
O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2cnco2)cc1	1024482	VAPUDCXDADKQGX-UHFFFAOYSA-N	375.306	4.322	0	30	GIAC	
O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)CCO2	12340842	HDAGRVKXWBLVQW-UHFFFAOYSA-N	376.378	4.493	0	30	GIAC	
O=C(Nc1ccc(NC(=S)NCCc2ccccc2)cc1)c1ccccc1O	1041844	VFKMRCMGAQJKCP-UHFFFAOYSA-N	391.496	4.174	0	30	GIAC	
COc1cc2c(cc1OC)C(=O)/C(=C/c1cc3c4c(c1)CCCN4CCC3)C2	38634998	GSOCDMAUTVCVSM-YBFXNURJSA-N	375.468	4.225	0	30	GIAC	
Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1C(F)(F)F	1040924	HHTMAJKSXPMTHF-UHFFFAOYSA-N	383.167	4.475	0	30	GIAC	
Cc1nccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)n1	1037613	QNYFQKRCVABMRF-UHFFFAOYSA-N	393.390	4.272	0	30	GIAC	
O=S(=O)(Cc1nc(CSc2ccccn2)cs1)c1ccc(Cl)cc1	1047413	RDEFUJBBYSYGAW-UHFFFAOYSA-N	396.946	4.458	0	30	GIAC	
CC(C)c1ccc(NC(=O)CSc2ncc3c(n2)CC(C)(C)CC3=O)cc1	4351143	QHGUAIVFYRTPJK-UHFFFAOYSA-N	383.517	4.486	0	30	GIAC	
O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(Cc2ccccc2)CC1	20458378	MEWZJORQFBIFGA-UHFFFAOYSA-N	388.536	4.472	0	30	GIAC	
COc1ccccc1[C@@H]1OC(=O)C[C@H]1C(=O)Oc1c(Cl)cc(F)cc1Cl	1036065	PHBBNAUGPKYAPE-BZNIZROVSA-N	399.201	4.351	0	30	GIAC	
COc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(C)=O)cc1	1027907	LYQOSCFXMCBOEK-UHFFFAOYSA-N	387.482	4.427	0	30	GIAC	
COc1ccc(C2=N/C(=C\c3c(C)c(CCC(=O)O)c(C)n3B(F)F)C=C2)cc1	2265347458	HRZPWNHKZWTRTC-VBKFSLOCSA-N	398.218	4.303	0	30	GIAC	
CSc1nsc(SC)c1C(=O)Nc1ccc(-c2csnn2)cc1	4389475	DGTWTRZCWOTALF-UHFFFAOYSA-N	380.545	4.358	0	30	GIAC	
COC(=O)c1sc2ccccc2c1OS(=O)(=O)c1ccc(Cl)cc1	2162621	GGBKPMXSZAVPFE-UHFFFAOYSA-N	382.846	4.109	0	30	GIAC	
CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2[C@@H](C)c2ccccc2)cc1	4334043	SSZMREIUMVJYJY-HNNXBMFYSA-N	396.516	4.035	0	30	GIAC	
CN(C)c1ccc(-n2nnnc2SCc2ccc(Cl)c(Cl)c2)cc1	1028854	YOJXUFIXCVWPPW-UHFFFAOYSA-N	380.304	4.327	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	3977878	RUDATBOHQWOJDD-VVFWUBGOSA-N	392.580	4.478	0	30	GIAC	
C[C@H](NC(=O)/C=C\C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	111388913	NKPCAAMLVDTZOB-UUWKJKGSSA-N	392.282	4.465	0	30	GIAC	
CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)Nc2ccc(C)cc2)c1C	1043798	NNLAOGGQFJFIJZ-UHFFFAOYSA-N	393.447	4.013	0	30	GIAC	
COc1ccccc1NC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1	1029298	SVHNYYJKWPTKES-UHFFFAOYSA-N	392.337	4.086	0	30	GIAC	
COC(=O)c1ccccc1Sc1nc2sccn2c1C=Cc1cc[nH]n1	2265278794	KXTVEGBXIFZHFL-UHFFFAOYSA-N	382.470	4.227	0	30	GIAC	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C=Cc1ccc(C(C)C)cc1	2265272081	VEKHUYAZMRESRF-QFIPXVFZSA-N	390.483	4.205	0	30	GIAC	
O=C(Nc1ccc(Br)cc1)N1CCN(c2cccc3[nH]ccc23)CC1	1042174	HSWLJGVEQGLBGH-UHFFFAOYSA-N	399.292	4.285	0	30	GIAC	
CCOC(=O)C(=Cc1cc2cc(Cl)cc(C)c2nc1Cl)C(=O)OCC	32099795	IQMHPLKMMJMBIU-UHFFFAOYSA-N	382.243	4.360	0	30	GIAC	
CNC(=S)Nc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1	1035829	HCVMFWYLCXLVNI-UHFFFAOYSA-N	375.803	4.249	0	30	GIAC	
O=C(NCCc1cn(Cc2ccccc2)c2ccccc12)c1n[nH]c2c1CCCC2	888088369	RLFMFNUBBNTBST-UHFFFAOYSA-N	398.510	4.264	0	30	GIAC	
O=[N+]([O-])c1ccc(/N=N/c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1	5161698	BUXMFCOMCSLYMY-FMQUCBEESA-N	399.234	4.108	0	30	GIAC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1	1045750	NHUZOHCUHHVJTM-UHFFFAOYSA-N	396.459	4.028	0	30	GIAC	
Cc1onc(-c2ccccc2)c1NC(=O)Nc1ccccc1N1CCOCC1	1033436	UCNKTALWEYCCNC-UHFFFAOYSA-N	378.432	4.131	0	30	GIAC	
O=C(OCc1cn(-c2cccc(Cl)c2Cl)nn1)c1c(F)cccc1F	1043686	DNTVWCCEQGYOCN-UHFFFAOYSA-N	384.169	4.209	0	30	GIAC	
O=C(ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCC1	254498388	BFVJYQBVPVWJDQ-CQSZACIVSA-N	375.381	4.250	0	30	GIAC	
Cc1ccc(S(=O)(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)cc1	1028131	WODLUNNKSHKVTD-UHFFFAOYSA-N	381.379	4.000	0	30	GIAC	
CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC2(CC1)CC[C@H](C(=O)O)O2	953089679	KVDHYTARSCSUIX-WUZYXKQASA-N	389.492	4.369	0	30	GIAC	
COc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(OC)cc1Cl	1025140	NIVZRPGRGPYTQH-UHFFFAOYSA-N	395.786	4.177	0	30	GIAC	
COc1c(Br)cc(-c2noc(CSC)n2)cc1Br	1047214	ROMNOEDDRVBNER-UHFFFAOYSA-N	394.088	4.133	0	30	GIAC	
Fc1ccc(-n2nnnc2-c2cnn(-c3ccccc3)c2-c2ccccc2)cc1	1041336	FWDREFUHQMEIMF-UHFFFAOYSA-N	382.402	4.321	0	30	GIAC	
Cc1c(-c2ccccc2)ccc(CCCCC(=O)O)c1NC(=O)CCC(=O)O	2265362136	PFXUSLOVNRKSCD-UHFFFAOYSA-N	383.444	4.263	0	30	GIAC	
CCCCc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)c(C)c1	3137699	SQTQCKKERZDDJR-UHFFFAOYSA-N	381.505	4.044	0	30	GIAC	
O=S(=O)(Oc1ccccc1)c1ccc(-c2cc(C(F)(F)F)on2)s1	3045763	QXZKGJOSRWFZLB-UHFFFAOYSA-N	375.349	4.190	0	30	GIAC	
Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)ccc12	1033390	WLCBFINVXPFZNG-UHFFFAOYSA-N	398.465	4.026	0	30	GIAC	
O=C(CSc1nccc(-c2cccs2)n1)c1ccc2c(c1)OCCCO2	4324971	SKTYZPYYRVVKOQ-UHFFFAOYSA-N	384.482	4.341	0	30	GIAC	
CC(C)CCn1cc(CCNC(=O)c2ccc3c(c2)OCO3)c2ccccc21	888088316	KKNNZUKTQLXSFY-UHFFFAOYSA-N	378.472	4.389	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)N1CCN(c2c(Cl)cncc2Cl)CC1	20230337	JUPYCQJFASJCLY-UHFFFAOYSA-N	385.682	4.396	0	30	GIAC	
Cc1nnsc1-c1c(C(=O)Oc2ccccc2)c(C)nn1-c1ccccc1	1031988	OZAOIIVGXOIGBM-UHFFFAOYSA-N	376.441	4.227	0	30	GIAC	
Oc1nnc(SCc2ncc(C(F)(F)F)cc2Cl)n1-c1ccccc1	1035877	DKHYEUUMTRZVKX-UHFFFAOYSA-N	386.786	4.332	0	30	GIAC	
CCCC1([C@H](O)CC=C[C@H]2[C@H](CC=CCCCC(=O)O)C(=O)C[C@H]2O)CCC1	2265369569	HJVBXPOYFHMZAS-FMWKFLBASA-N	392.536	4.031	0	30	GIAC	
O=C(Nc1ccccc1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	1732755	AKEHVLLSLNGYIW-UHFFFAOYSA-N	398.888	4.304	0	30	GIAC	
CC(C)(C)OC(=O)N1CC[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H](O)C1	40435187	FYTOCUHAQHZOGJ-RTWAWAEBSA-N	383.488	4.351	0	30	GIAC	
C[C@@H](NC(=O)/C=C/C(=O)O)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	72266759	NKPCAAMLVDTZOB-CYGUPCSJSA-N	392.282	4.465	0	30	GIAC	in-man
CCOC(=O)[C@](NC(=O)Nc1ccccc1)(Nc1ccc(C)cc1)C(F)(F)F	3138625	WUVHIQVVINYSJA-GOSISDBHSA-N	395.381	4.050	0	30	GIAC	
O=C(CSc1nnc(-c2cnccn2)s1)Nc1cc(Cl)cc(Cl)c1	4394864	GJHVERCVVLQJCG-UHFFFAOYSA-N	398.300	4.033	0	30	GIAC	
O=C(Nc1ccc([C@@H](O)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21	722995371	KEFYBPPLANNTNC-OAQYLSRUSA-N	389.407	4.166	0	30	GIAC	
Cc1onc(-c2ccccc2)c1-c1csc(CS(=O)(=O)C(C)(C)C)n1	1047027	ACDSUAATJZDFNK-UHFFFAOYSA-N	376.503	4.487	0	30	GIAC	
CCSCc1cc(OC(=O)N(C)C)nc(-c2ccc(C(F)(F)F)cc2)n1	3119903	RIASHKCIAXGTBN-UHFFFAOYSA-N	385.411	4.476	0	30	GIAC	
O=Cc1ccc(-c2cc(-c3ccc(C=O)nc3)cc(-c3ccc(C=O)nc3)c2)cn1	2048485861	GJAJJEGWMDUKFM-UHFFFAOYSA-N	393.402	4.310	0	30	GIAC	
COC(=O)c1ccc(CSc2nnc(-c3ccc4ncccc4c3)n2C)cc1	1040291	DGGAEERSYZLZJQ-UHFFFAOYSA-N	390.468	4.109	0	30	GIAC	
COC(OC)c1nc(SCc2c(Cl)cccc2Cl)ncc1C(=O)O	4394691	GIDNHQHXVOCXNB-UHFFFAOYSA-N	389.260	4.065	0	30	GIAC	
C[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1csc(-c2cccs2)n1	20431976	WNKZWTHPYLQNMV-HNNXBMFYSA-N	383.542	4.218	0	30	GIAC	
Cc1nc(SCC(=O)c2ccc(Cl)cc2)[nH]c(=O)c1Oc1ccccc1	5176617	MKOHTYONLSKFHV-UHFFFAOYSA-N	386.860	4.499	0	30	GIAC	
O=[N+]([O-])c1ccc2c(c1)N=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1[S@@]2=O	38647367	CQRMCOMDICABOL-MUUNZHRXSA-N	393.380	4.152	0	30	GIAC	
Cc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C	20432107	ACMMHWRZDQXHML-UHFFFAOYSA-N	377.410	4.070	0	30	GIAC	
COc1cc(C(F)(F)F)c(C(=O)NCc2c(Cl)cccc2Cl)cn1	1042949	JEGJSRXORDISQA-UHFFFAOYSA-N	379.165	4.346	0	30	GIAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@@]2(C(=O)O)CCC[C@@H]12	711593470	HKXVCUUOGVBHSF-OFNKIYASSA-N	377.440	4.265	0	30	GIAC	
CC(=O)O[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c1cnc2C	22046909	ZJOYIVDHZXTWKB-HXUWFJFHSA-N	383.810	4.386	0	30	GIAC	in-vitro
OC[C@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1	141310738	IEFVBHIMTDOEHO-DHIUTWEWSA-N	375.537	4.435	0	30	GIAC	
Cc1nc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cs1	1047571	KGDTVDBHPVLCRL-UHFFFAOYSA-N	387.534	4.101	0	30	GIAC	
O=C(NC1CCN(C(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1	1037019	CFRGVMFLUSPSOJ-UHFFFAOYSA-N	377.271	4.028	0	30	GIAC	
Cc1onc(-c2ccccc2)c1NC(=O)N(CCC(=O)O)Cc1ccccc1	4325214	TYFDCJLYSGKYHM-UHFFFAOYSA-N	379.416	4.159	0	30	GIAC	
C/C(=C\CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1	34095773	YBPJJOQQWQASHM-KPSZGOFPSA-N	393.506	4.048	0	30	GIAC	
Cc1nn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2noc(C)c12	1047958	ZBSIEGTZMUSKIS-UHFFFAOYSA-N	377.244	4.028	0	30	GIAC	
CCOC(=O)C(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC	2160885	ASOVZUBOCVYQKU-UHFFFAOYSA-N	399.287	4.146	0	30	GIAC	
CC(C)[C@@]1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	232856648	UJMZVAGGCRJAGP-HSZRJFAPSA-N	379.456	4.368	0	30	GIAC	
O=c1c(Cc2ccco2)nc2c(Cc3ccccc3)[nH]c(-c3cccc(O)c3)cn1-2	1911936403	JYHSJFBVGMMOPR-UHFFFAOYSA-N	397.434	4.146	0	30	GIAC	
Brc1ccn2cc(-c3ccc(I)cc3)nc2c1	39325763	CKANVWBKQCKBQB-UHFFFAOYSA-N	399.029	4.368	0	30	GIAC	
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccccc2Cl)CC1	6912077	DZNVBBKRGZXJOS-UHFFFAOYSA-N	381.863	4.266	0	30	GIAC	
CCOC(=O)c1c(Nc2ccccc2OC)sc(C(=O)c2ccccc2)c1N	1024526	UZPVBZGFTSIIHH-UHFFFAOYSA-N	396.468	4.490	0	30	GIAC	
COc1ccc(C(=O)N2CCC(c3nc(-c4ccc(Cl)cc4)no3)CC2)cc1	1046702	QHFOWFAEXYPJDZ-UHFFFAOYSA-N	397.862	4.418	0	30	GIAC	
Cc1cc(NC(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)no1	1342636	MACPTKRZJLRZEK-UHFFFAOYSA-N	390.468	4.248	0	30	GIAC	
CCCCC[C@@H]1O[C@@H]1CCCCCC/C=C/C=C/C=C/C(=O)OC(CO)CO	222183530	FPGUPMILQWFADI-XCPSDPRNSA-N	394.552	4.240	0	30	GIAC	
COC(=O)/C=C(\Nc1ccccc1Oc1ccc(Cl)cc1Cl)C(=O)OC	100252101	ORPRWXBOLVRNGC-UVTDQMKNSA-N	396.226	4.428	0	30	GIAC	
CCOC(=O)c1cccc(-c2cnc([C@H]3CCCN3C(=O)OC(C)(C)C)cn2)c1	606241670	UCMSNSNLAVIRMS-LJQANCHMSA-N	397.475	4.392	0	30	GIAC	
CN(C(=O)OCc1ccccc1)[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O	504517034	OPXMNKFDVDYLGS-LJQANCHMSA-N	385.460	4.128	0	30	GIAC	
C[Si](C)(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	196196723	FFEDDCSHOXXAOM-LJQANCHMSA-N	383.520	4.317	0	30	GIAC	
O[C@@H](COc1ccc(C(F)(F)F)cn1)CSc1ccc(C(F)(F)F)cn1	1028019	SUPMWGZLXUFWIL-NSHDSACASA-N	398.328	4.046	0	30	GIAC	
FC(F)(F)CO[C@H]1CC[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	6091973	ULCWZQJLFZEXCS-ZIAGYGMSSA-N	396.196	4.196	0	30	GIAC	
O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)c1ccc(F)cc1	35601082	GUPJAKIWQZUNSP-UHFFFAOYSA-N	389.883	4.094	0	30	GIAC	
Cc1c(C(=O)Oc2cccc(C(F)(F)F)c2)sc2nc(C(F)(F)F)nn12	1032031	FZORFJIMMYFORI-UHFFFAOYSA-N	395.284	4.356	0	30	GIAC	
O=C(NOCc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21	117907558	QIWMTUVDEHLRMI-UHFFFAOYSA-N	389.407	4.355	0	30	GIAC	
Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccccn1)Cc1ccccn1	1025799	BDGPWLXRDVOTRL-UHFFFAOYSA-N	384.439	4.283	0	30	GIAC	
Cc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)c1c(c3ccccc3oc1=O)O2	4334683	UERXJMJYYAJJRR-OAHLLOKOSA-N	392.798	4.124	0	30	GIAC	
CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncc2-c2ncco2)CC1	953091076	AJDZBQVOXFSZJG-UHFFFAOYSA-N	378.860	4.201	0	30	GIAC	
Cc1cccc(C)c1-n1nnnc1SCc1ccc(Br)cc1	1041826	QKISJTQTJLLEOC-UHFFFAOYSA-N	375.295	4.334	0	30	GIAC	
Cc1csc2c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ncnc12	1027167	WUOCJVRUQAVSHS-UHFFFAOYSA-N	394.544	4.260	0	30	GIAC	
O=S(=O)(c1cccc(F)c1)N1CCC(c2nc3ccccc3s2)CC1	1327434	LJIXQCAZJPTEKH-UHFFFAOYSA-N	376.478	4.004	0	30	GIAC	
O=C1OCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1Cc1ccccc1	196035229	SYGUTGFRFSAHNN-HSZRJFAPSA-N	399.446	4.363	0	30	GIAC	
Cc1c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C	1032958	FZYOJRUIYALNMA-UHFFFAOYSA-N	378.476	4.426	0	30	GIAC	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C	253497778	KXGVEGMKQFWNSR-NSPMNPOSSA-N	392.580	4.478	0	30	GIAC	
Oc1nnc(Sc2nc(-c3cccs3)ns2)n1-c1ccc(Cl)cc1	4394815	WBXZKYXHGYOPJZ-UHFFFAOYSA-N	393.906	4.358	0	30	GIAC	
CCN1CCC[C@@H]1CNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C	4322923	BSCCVUAAVZMDBG-GFCCVEGCSA-N	382.291	4.171	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)N[C@H]1c2c(ccc3ccccc23)OC[C@@H]1CO	98023517	KFDSXHVZLNIECC-VBKZILBWSA-N	382.847	4.357	0	30	GIAC	
C[C@H](NC(=O)/C=C/C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	5735359	NKPCAAMLVDTZOB-IUYNJGOFSA-N	392.282	4.465	0	30	GIAC	in-man
CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)c1nocc1C(=O)O	725240541	MQBACUDFSSKBMS-UHFFFAOYSA-N	392.411	4.147	0	30	GIAC	
Cc1sc(CNC(=O)OCC2c3ccccc3-c3ccccc32)nc1C(=O)O	685945692	JFBNATXZJCPQOF-UHFFFAOYSA-N	394.452	4.188	0	30	GIAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)NCc1ccco1	1037527	DMVIRVUQQUZBFG-UHFFFAOYSA-N	395.889	4.066	0	30	GIAC	
CC(C)(C)OC(=O)N1C[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)O)C1	95616933	WVFJSAFCQAEXDG-UXHICEINSA-N	397.471	4.301	0	30	GIAC	
O=C(O)[C@@H]1N(C(=O)OCC2c3ccccc3-c3ccccc32)CC12CCCC2	725240632	SKAREJGZBNVATM-FQEVSTJZSA-N	377.440	4.265	0	30	GIAC	
Cc1cc(C(=O)Nc2ccc(Oc3c(Cl)cccc3Cl)nc2)n(C)n1	1034326	FABJRZFVFZHYSB-UHFFFAOYSA-N	377.231	4.475	0	30	GIAC	
Nc1cc(Cl)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1	575440247	FLTADDPAHSLVPV-VCABWLAWSA-N	378.863	4.484	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	3977903	RUDATBOHQWOJDD-MHQGIKKSSA-N	392.580	4.478	0	30	GIAC	
Cc1ccc([S@](C)(=O)=NC(=O)CSc2ccc(C(F)(F)F)cn2)cc1	100217282	QBVIMVKLEBYTKN-VWLOTQADSA-N	388.436	4.184	0	30	GIAC	
O=C(NCc1cc(C(=O)O)cs1)OCC1c2ccccc2-c2ccccc21	197810435	QBXNPZGCIYDPBK-UHFFFAOYSA-N	379.437	4.485	0	30	GIAC	
CC1(C)Cc2cccc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c2O1	1025699	WXPVAYYCZUEUSH-UHFFFAOYSA-N	385.891	4.177	0	30	GIAC	
COC(=O)[C@H](CC(C)C)N1CC[C@@H](c2ccc(OCc3ccccc3)cc2)C1=O	91351821	UOLCAUYQEMHCMP-VXKWHMMOSA-N	395.499	4.169	0	30	GIAC	
O=C(NCC1(C(=O)O)CC(F)(F)C1)OCC1c2ccccc2-c2ccccc21	1535645352	ZSEGOVOKYQESOD-UHFFFAOYSA-N	387.382	4.025	0	30	GIAC	
Cc1ccc(NC(=O)N2CCCn3c(SCc4ccc(F)cc4)nnc32)cc1	1034582	GYNCADFSRLNXIM-UHFFFAOYSA-N	397.479	4.460	0	30	GIAC	
CN(C)C=C(C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	6181869	HXLCZXHWLXUEBY-UHFFFAOYSA-N	384.284	4.053	0	30	GIAC	
Cc1onc(-c2ccccc2)c1C(=O)Nc1c(O)c2cccc(C)c2oc1=O	1036729	IXKQDLDXCSDLHN-UHFFFAOYSA-N	376.368	4.023	0	30	GIAC	
O=c1c(Br)coc2c(Br)cc(Br)cc12	90548678	AVDVRNRZQQNVPW-UHFFFAOYSA-N	382.833	4.081	0	30	GIAC	
CCCC1([C@H](O)CC=C[C@@H]2[C@@H](O)CC(=O)[C@H]2CC=CCCCC(=O)O)CCC1	2265369570	HJVBXPOYFHMZAS-JYAXBFRTSA-N	392.536	4.031	0	30	GIAC	
Cc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N)c1	3153678	KECUBTFASZKALN-UHFFFAOYSA-N	398.328	4.416	0	30	GIAC	
O=S(=O)(Cc1ccc(Cl)cc1)NCc1csc(-c2cccs2)n1	4389372	XRHGDAZMCHVXGE-UHFFFAOYSA-N	384.935	4.145	0	30	GIAC	
COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CCC(=O)O	1029742	NCOTYTQEFDETTH-UHFFFAOYSA-N	389.473	4.303	0	30	GIAC	
CC[C@@H](N=c1cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O	263592207	MSOJOKQYWZTZTD-MRXNPFEDSA-N	381.428	4.189	0	30	GIAC	
O=C(CSc1nccc(C(F)(F)F)n1)c1ccc(Br)cc1	1028186	AUNIMBKVFWEJJM-UHFFFAOYSA-N	377.185	4.233	0	30	GIAC	
Cc1ccccc1NC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1	4394762	AMGXDVZLXFSVCU-UHFFFAOYSA-N	386.373	4.476	0	30	GIAC	
CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)[C@H]1c1ccc(F)cc1	2153125	DLCLRRADOXRZCK-CQSZACIVSA-N	390.484	4.285	0	30	GIAC	
Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1cc2ccccc2s1	1025115	MHQXBAZMOKXFRR-UHFFFAOYSA-N	384.482	4.343	0	30	GIAC	
COc1ccccc1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	4324525	UGYQPOAOLNYLLX-UHFFFAOYSA-N	396.878	4.251	0	30	GIAC	
CC(C)CCn1cc(CCNC(=O)c2n[nH]c3c2CCCC3)c2ccccc21	888088281	GAIJSXCRDQGWAI-UHFFFAOYSA-N	378.520	4.262	0	30	GIAC	
COc1ccc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc1Br	16739992	GODJGSSPCKBCBP-UHFFFAOYSA-N	392.274	4.105	0	30	GIAC	
CCc1nnc(NC(=O)CSc2nc(C)nc3sc(C)c(CC)c23)s1	34262323	NCCJAOFFNJQACF-UHFFFAOYSA-N	393.563	4.015	0	30	GIAC	
FC(F)(F)c1cc(-c2nsc(N3CCOCC3)n2)cc(C(F)(F)F)c1	1042407	USLVMTFNZORIPA-UHFFFAOYSA-N	383.317	4.079	0	30	GIAC	
CCOC(=O)c1cnn2c1nc(Nc1cc(C)ccc1OC)c1ccccc12	1043135	SYTUQBUKRWADRA-UHFFFAOYSA-N	376.416	4.120	0	30	GIAC	
CC[C@@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1	605699379	PCUHBNWYHLQSBO-POAQFYNOSA-N	393.524	4.417	0	30	GIAC	
Cc1ccc(S(=O)(=O)NC(=O)NCc2csc3ccc(Cl)cc23)cc1	1032487	NYWYWBOYZIZTEL-UHFFFAOYSA-N	394.905	4.051	0	30	GIAC	
Cc1cc(-n2nc(-c3cccc(C(F)(F)F)c3)cc2N)nc2c1c(C)nn2C	1038226	SZYDBIXYNYYQQO-UHFFFAOYSA-N	386.381	4.039	0	30	GIAC	
CC(=O)Nc1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)c2c1O[C@H](C)C2	1504000371	XQDDYVDKRYGLES-CQSZACIVSA-N	388.508	4.391	0	30	GIAC	
COC(=O)C1=C(Nc2ccccc2NC(=O)c2ccc(Cl)cc2)CSC1	1037652	DLLLORAGQHGARH-UHFFFAOYSA-N	388.876	4.178	0	30	GIAC	
O=C(Cc1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	19835355	HEZIJPHDCLEJAL-UHFFFAOYSA-N	399.416	4.145	0	30	GIAC	
CCOC(=O)[C@@H]1C[C@H](N(C)C(=O)OC(C)(C)C)CCN1[C@H](C)c1ccccc1	101781057	KGHACJJFSOZHDX-QRQLOZEOSA-N	390.524	4.011	0	30	GIAC	
CC(=O)ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21	263628801	FYDNEGZPIGZJST-UHFFFAOYSA-N	397.645	4.461	0	30	GIAC	
CCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1ccc(C(F)(F)F)cn1	1038744	ZTEMCISHRFBMFS-UHFFFAOYSA-N	396.394	4.018	0	30	GIAC	
O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(CCc2ccccc2)CC1	4324646	KKVPIFKQNRTZJF-UHFFFAOYSA-N	378.303	4.386	0	30	GIAC	
Cc1cc(C)c2cc(C(=O)NCCNc3ccc(C(F)(F)F)cn3)[nH]c2c1	19835130	CPIQQLNBUBHZPL-UHFFFAOYSA-N	376.382	4.040	0	30	GIAC	
CCOC(=O)N1CCN(c2cc(C(F)(F)F)nc3c(Cl)cccc23)CC1	19835332	KDGBVXUCGUQCQF-UHFFFAOYSA-N	387.789	4.186	0	30	GIAC	
Cc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1Oc1ccc(Cl)cc1	5176607	VZGORRNLVPDRNT-UHFFFAOYSA-N	386.860	4.499	0	30	GIAC	
CC(C)(O)C(C)(C)OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1	205572468	UMBZGPZWRBKHRA-UHFFFAOYSA-N	387.288	4.037	0	30	GIAC	
O=C(COc1ncnc2cc(Cl)ccc12)Nc1cccc(C(F)(F)F)c1	1033365	HUVJPDXFWIRTQV-UHFFFAOYSA-N	381.741	4.320	0	30	GIAC	
O=C(NC1(C(=O)O)[C@@H]2CCCC[C@H]21)OCC1c2ccccc2-c2ccccc21	2265360062	QJRPBPGDBSMFCT-WOJBJXKFSA-N	377.440	4.169	0	30	GIAC	
COc1ccc(C(F)(F)F)cc1N/C=C/c1nnnn1-c1ccc(C)cc1	100229481	XBBWCZQGPLKBPG-MDZDMXLPSA-N	375.354	4.081	0	30	GIAC	
COc1ccc(CN[C@@H](CO)Cc2ccc(-c3ccccc3)cc2)c(OC)c1	1774020887	RHBJGJGHAAOKQO-JOCHJYFZSA-N	377.484	4.064	0	30	GIAC	
CCOC(=O)C[C@H](Sc1ccccc1N)c1cc(OC)c(OC)c(OC)c1	1041551	WUYBYEYBTLBQPZ-SFHVURJKSA-N	391.489	4.081	0	30	GIAC	
COc1ccc(C2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	1045027	GPJTYWLDWLTHOY-JKWWZATHSA-N	380.443	4.454	0	30	GIAC	
O=c1oc(-c2cccs2)nc2c(Br)cc(Br)cc12	1036256	GQBYZWVOUNDWPD-UHFFFAOYSA-N	387.052	4.442	0	30	GIAC	
CCc1cccc2c(SCC(=O)NC3CC3)nc(-c3ccc(F)cc3)nc12	1367740	LRQYUYMYKDUZOG-UHFFFAOYSA-N	381.476	4.369	0	30	GIAC	
COc1ccc(-c2n[nH]cc2CN2CCC(c3ccccc3OC)CC2)cc1	8567364	SJAGZSYCSGVBIO-UHFFFAOYSA-N	377.488	4.474	0	30	GIAC	
CCOC(=O)C(=Cc1cc2c(Cl)ccc(C)c2nc1Cl)C(=O)OCC	32099794	YWMCGQUNYGKYLI-UHFFFAOYSA-N	382.243	4.360	0	30	GIAC	
CC1=C(C(=O)OCc2ccccc2)CC(C(=O)OCc2ccccc2)=C(C)N1	38613386	LWHZWKSQCVJBGZ-UHFFFAOYSA-N	377.440	4.015	0	30	GIAC	
COc1ccc([C@@H]2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	248184521	GPJTYWLDWLTHOY-XVCHKHCZSA-N	380.443	4.454	0	30	GIAC	
Cc1nc(-c2ccc(S(=O)(=O)N3CCC(n4cccc4)CC3)s2)cs1	1028803	KISKLYPXKLCPHI-UHFFFAOYSA-N	393.559	4.007	0	30	GIAC	
CCN(CC)CCOc1ccc(Br)cc1C(=O)Nc1ccccc1	5650065	LPDBFJGKSBYQRE-UHFFFAOYSA-N	391.309	4.422	0	30	GIAC	
O=C(CCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21	254869851	LFFQZBOKKXAFTF-UHFFFAOYSA-N	397.645	4.026	0	30	GIAC	
FC(F)(F)COc1ccc(-c2nnc(S)n2-c2ccc(Cl)cc2)cn1	3466955	URGMFGIQBNDDEB-UHFFFAOYSA-N	386.786	4.213	0	30	GIAC	
COc1ccc(Oc2cccc(Cl)c2CNC(=O)CCCC(=O)O)cc1	4325137	LKTFWKPERGWFPT-UHFFFAOYSA-N	377.824	4.012	0	30	GIAC	
C[S@](=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)cc1	100218648	NWKBEWKPKYZCQL-HSZRJFAPSA-N	397.827	4.204	0	30	GIAC	
COc1cccc(C(=O)Nc2cccc(-c3cn(Cc4ccccc4)nn3)c2)c1	478388544	YFQMSMIQOLEDJQ-UHFFFAOYSA-N	384.439	4.254	0	30	GIAC	
Cc1c(C(=O)Sc2ccc(F)cc2F)sc2nc(C(F)(F)F)nn12	1032045	ZBONTQHSCAJVNG-UHFFFAOYSA-N	379.335	4.329	0	30	GIAC	
CN(C)C(=O)CSc1nc(-c2ccccc2)nc2c(C(F)(F)F)cccc12	1367400	KPKAEDRUZJVVEJ-UHFFFAOYSA-N	391.418	4.496	0	30	GIAC	
CCCCCc1ccc(C(=O)NC(=S)Nc2ccsc2C(=O)OC)cc1	4324568	RWCVUYNCGDQHAS-UHFFFAOYSA-N	390.530	4.394	0	30	GIAC	
Cc1c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)sc2ccc(Cl)cc12	1032476	MZNFILFNEORIID-UHFFFAOYSA-N	395.889	4.435	0	30	GIAC	
O=S(=O)(NCCSCc1ccco1)c1cc(C(F)(F)F)ccc1Cl	4364789	KDVOZEDKNVRQQY-UHFFFAOYSA-N	399.843	4.164	0	30	GIAC	
O=S(=O)(c1ccc(Cl)cc1)n1nccc1-c1cc(-c2ccccc2)no1	1031732	MCXPSKPARCHFGR-UHFFFAOYSA-N	385.832	4.096	0	30	GIAC	
O=S(=O)(NCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1024298	MOMSQUBYLUDFES-UHFFFAOYSA-N	383.313	4.203	0	30	GIAC	
C[C@]12CC[C@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]1C[C@H](O)[C@@H]2O	575346724	GDUPBUZZJUIEDX-AIOSZGMZSA-N	378.512	4.453	0	30	GIAC	
C[C@@H](NC(=O)/C=C\C(=O)O)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	148575472	NKPCAAMLVDTZOB-VWHHZWMASA-N	392.282	4.465	0	30	GIAC	
CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC2(CC1)CC[C@H](CO)O2	953119808	FTIUVUJVFPFMID-GSVIPDFHSA-N	375.509	4.276	0	30	GIAC	
O=C(CN1CCCCC1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccc(F)cc1	4335051	YLABMUXTANIIBN-XUZZJYLKSA-N	391.490	4.162	0	30	GIAC	
COc1ccc(-c2c(C(F)(F)F)nn3c(=O)cc(-c4ccccc4)[nH]c23)cc1	100233492	MZSNVBUFTCSKSS-UHFFFAOYSA-N	385.345	4.384	0	30	GIAC	
O=c1[nH]c2cccc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2o1	45356574	NDRUAZAVBKAHDZ-UHFFFAOYSA-N	385.467	4.110	0	30	GIAC	in-vitro
CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)c1ccccc1	5734470	SVIKNKPDPGCMAE-UHFFFAOYSA-N	387.112	4.333	0	30	GIAC	
COC(=O)C[C@@H](C)Nc1ccc(Cc2ccc(N[C@H](C)CC(=O)OC)cc2)cc1	96331823	KZZGUXRGCNVQKF-IAGOWNOFSA-N	398.503	4.004	0	30	GIAC	
Cc1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c(C(F)(F)F)o1	4324956	NCOWTNSDMVYWRK-UHFFFAOYSA-N	381.398	4.393	0	30	GIAC	
COC(=O)CSc1cc(C(F)(F)F)c(C(=O)Nc2c(C)cccc2C)cn1	1042970	YHBHHEPWATZMTN-UHFFFAOYSA-N	398.406	4.235	0	30	GIAC	
O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCOCC1	1033438	CPMFPZKWDXHIKW-UHFFFAOYSA-N	381.354	4.066	0	30	GIAC	
CCN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1	2265327744	GWTXFFZYRVGVSD-SFHVURJKSA-N	376.497	4.435	0	30	GIAC	
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21	1772573762	JPJBCKSRGYPABG-HOTGVXAUSA-N	399.930	4.486	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1	20223882	QEXLOORYRULQTF-UHFFFAOYSA-N	384.789	4.108	0	30	GIAC	
COc1cc2c(cc1OC)[C@@H]1N(CC2)C(c2ccccc2)=NN1c1ccccc1	4334970	XNEGKVCWWGIHIX-XMMPIXPASA-N	385.467	4.443	0	30	GIAC	
COC(=O)c1sc(-c2cccs2)cc1NS(=O)(=O)c1ccc(C)cc1	4297043	XDQAPNAJOIBCDF-UHFFFAOYSA-N	393.511	4.372	0	30	GIAC	
O=[N+]([O-])c1ccc2c(c1)N=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1[S@]2=O	38647369	CQRMCOMDICABOL-NDEPHWFRSA-N	393.380	4.152	0	30	GIAC	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C=Cc1ccc(C(C)C)cc1	2265272080	VEKHUYAZMRESRF-JOCHJYFZSA-N	390.483	4.205	0	30	GIAC	
O=C(O)CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C/C=C/c3ccccc3)C=CC1=C2	224484710	BNURWCMGIJOEAC-KBXRYBNXSA-N	392.214	4.375	0	30	GIAC	
Nc1c(-c2nnc(SCc3ccc(Cl)cc3)o2)cnn1-c1ccccc1	1016613	YPBKWLHWJVQQJX-UHFFFAOYSA-N	383.864	4.450	0	30	GIAC	
CSc1nc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n[nH]1	13658825	SWBDACXIDQFHKB-UHFFFAOYSA-N	384.248	4.049	0	30	GIAC	
Cc1nn(-c2ccccc2)nc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	1033495	JZKSOMKRMJYUSQ-UHFFFAOYSA-N	397.410	4.230	0	30	GIAC	
CCOC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1	1024579	ANIVWLJSXWTUBT-UHFFFAOYSA-N	388.423	4.368	0	30	GIAC	
O=C(NCc1csc(-c2cccs2)n1)Nc1ccc2c(c1)OCCCO2	1034840	HLMYEZMXRMMDOB-UHFFFAOYSA-N	387.486	4.355	0	30	GIAC	
Cn1nc(NC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)c2c(F)cccc21	1047173	JFJFECDMIWWJNK-JXMROGBWSA-N	379.313	4.263	0	30	GIAC	
CCCCOC(=O)c1ccc(-n2nc(OCCCN(C)C)c3ccccc32)cc1	2016367	ZNHBGQCKVQVSPG-UHFFFAOYSA-N	395.503	4.313	0	30	GIAC	
Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1	19880119	FLVLKLDBXZNHSK-UHFFFAOYSA-N	395.425	4.262	0	30	GIAC	
COc1ccc(OC)c(S(=O)(=O)NCc2csc3ccc(Cl)cc23)c1	1032484	UAFRQPKPUCHRTH-UHFFFAOYSA-N	397.905	4.050	0	30	GIAC	
O=c1c2ccccc2c(Br)cn1Nc1ccc(Br)cc1	1041225	CFYYOBHPGJIAQJ-UHFFFAOYSA-N	394.066	4.402	0	30	GIAC	
CN(C)C(=O)Oc1nnc(SCc2ccccc2)n1-c1cccc(Cl)c1	1047264	KPZAQNUIDJHQPX-UHFFFAOYSA-N	388.880	4.273	0	30	GIAC	
O=C(O)[C@H]1C[C@@]12CCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	400054749	FINYOQCZMKHUAB-NFBKMPQASA-N	377.440	4.122	0	30	GIAC	
O=C1c2ccccc2C(=O)N1c1snnc1-c1ccc(C(F)(F)F)cc1	1035342	BTBALOOLNRQLLU-UHFFFAOYSA-N	375.331	4.025	0	30	GIAC	
CC(=O)CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1	1035402	GIADKCWKGCGLST-UHFFFAOYSA-N	375.457	4.240	0	30	GIAC	
Nc1nccc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)n1	1040620	SKLJOELWLPGFJS-UHFFFAOYSA-N	389.337	4.268	0	30	GIAC	
OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1	4302731	MISJSONIEDURRL-UHFFFAOYSA-N	385.870	4.353	0	30	GIAC	
COc1ccccc1[C@H]1OC(=O)C[C@H]1C(=O)Oc1c(Cl)cc(F)cc1Cl	1038802	PHBBNAUGPKYAPE-BDJLRTHQSA-N	399.201	4.351	0	30	GIAC	
FC(F)(F)Oc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1	1043245	ILVZEBYXXKEVGC-UHFFFAOYSA-N	382.392	4.263	0	30	GIAC	
COc1ccc(C2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	1045028	GPJTYWLDWLTHOY-WQABULOPSA-N	380.443	4.454	0	30	GIAC	
CCOC(=O)c1cc2c(c(CSc3ccc(C(F)(F)F)cn3)c1)OCOC2	4363340	WSKKCELFBYQEOD-UHFFFAOYSA-N	399.390	4.436	0	30	GIAC	
Cc1nc(-c2cnccn2)sc1C(=O)Nc1cc(-c2ccc(Cl)cc2)n[nH]1	1034814	YTRXTVXDVIXNGX-UHFFFAOYSA-N	396.863	4.204	0	30	GIAC	
CC(C)(C)OC(=O)c1cc(Br)ccc1I	38557484	HOCGUGMQWQQTLC-UHFFFAOYSA-N	383.023	4.009	0	30	GIAC	
Cc1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1	1043454	KLPMLCIMZRCOPW-UHFFFAOYSA-N	390.411	4.048	0	30	GIAC	
CCOC(=O)[C@@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CCN1[C@@H](C)c1ccccc1	95642746	KGHACJJFSOZHDX-WDSOQIARSA-N	390.524	4.011	0	30	GIAC	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC(c1ccccc1)c1ccccc1	4364382	FRVXCEKIUUBVFB-LJQANCHMSA-N	382.504	4.442	0	30	GIAC	
O=C(C1CCCCC1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	19835357	HZVPEEYYPVZECK-UHFFFAOYSA-N	391.437	4.483	0	30	GIAC	
O=C(CCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21	254794080	BRFBGZQRWMZUIO-UHFFFAOYSA-N	397.645	4.026	0	30	GIAC	
CCCC[Sn](CCCC)(CCCC)c1ncnn1CC	685939224	PTSAQTQNGVFPFW-UHFFFAOYSA-N	386.172	4.354	0	30	GIAC	
CSc1ccc(C=CC(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1	2265279701	WEYQRRDSMCBLEQ-UHFFFAOYSA-N	378.541	4.279	0	30	GIAC	
O=C(O)[C@@H]1c2ccoc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21	725240496	JUCFDERJXCXHPL-NRFANRHFSA-N	389.407	4.213	0	30	GIAC	
Cc1cc(C)c(-n2nnnc2SCC(=O)c2cc3ccccc3o2)c(C)c1	1029995	ADPWJUQWAIHRON-UHFFFAOYSA-N	378.457	4.309	0	30	GIAC	
O=C(ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCC1	254498384	BFVJYQBVPVWJDQ-AWEZNQCLSA-N	375.381	4.250	0	30	GIAC	
Cc1ccc(S(=O)(=O)CCSc2nccc(-c3cccs3)n2)cc1	1032701	YOEWDOOAGMCPNQ-UHFFFAOYSA-N	376.528	4.080	0	30	GIAC	
O=C(NC(OCc1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1	1036876	NDQXGPFUZUIAEH-UHFFFAOYSA-N	377.284	4.454	0	30	GIAC	
CC[C@@H](C)[C@H]([C@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1	605699377	PCUHBNWYHLQSBO-IMFGXOCKSA-N	393.524	4.417	0	30	GIAC	
O=C(O)c1ccccc1-c1cnc([C@@H]2CCCN2CCOc2ccccc2)cn1	606241648	OBLZQFDXWZNLSZ-QFIPXVFZSA-N	389.455	4.058	0	30	GIAC	
CN(C)C=C(C(=O)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1	6182973	XAKZTZXOKGOGQC-UHFFFAOYSA-N	384.284	4.053	0	30	GIAC	
O=C(COc1ncnc2cc(Cl)ccc12)Nc1ccc(OC(F)(F)F)cc1	1033367	CDPSIXSEIPRSKV-UHFFFAOYSA-N	397.740	4.199	0	30	GIAC	
C/C=C/C(/C=C/C)(C(=O)O)C(/C=C/C)(/C=C/C)C(=O)OCCN(CC)CC	141957492	HMFFRWGUXCFTLM-HPWFBKAGSA-N	377.525	4.233	0	30	GIAC	
C[Si](C)(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	196196713	FFEDDCSHOXXAOM-IBGZPJMESA-N	383.520	4.317	0	30	GIAC	
COc1nccc(C(F)(F)F)c1C(=O)NCc1ccc(Cl)cc1Cl	1043048	SZMGMLYBAUJMJJ-UHFFFAOYSA-N	379.165	4.346	0	30	GIAC	
COc1cc(C(=O)O[C@H](Cc2ccccc2)C(F)(F)F)cc(OC)c1OC	1043515	LNQAMOYOLGDWQS-MRXNPFEDSA-N	384.350	4.043	0	30	GIAC	
COc1ccc2c(c1)N(C[C@@H](C)CN1CCC(O)CC1)c1ccccc1S2	1849669	WYRWAVVTDKZRIJ-INIZCTEOSA-N	384.545	4.391	0	30	GIAC	in-man
Cc1nn(-c2ccccc2)nc1-c1nnc(S)n1-c1cccc(Cl)c1C	1037877	NTSCVHRXTUZQTH-UHFFFAOYSA-N	382.880	4.074	0	30	GIAC	
O=C(Oc1ccc(Cl)cc1)c1csc(COc2ccc3nonc3c2)n1	1039242	FECGQTRAXILVMX-UHFFFAOYSA-N	387.804	4.131	0	30	GIAC	
O=C(NC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F)c1ccccc1	1046583	HEUPMFYEJVOJGR-QGZVFWFLSA-N	387.361	4.179	0	30	GIAC	
CC(=O)O[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c1cnc2C	22046904	ZJOYIVDHZXTWKB-FQEVSTJZSA-N	383.810	4.386	0	30	GIAC	in-vitro
C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	96030746	KXGVEGMKQFWNSR-RVOPTVJYSA-N	392.580	4.478	0	30	GIAC	
CC(=NOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1cnccn1	254837767	QKSCWBJGCHIALO-UHFFFAOYSA-N	391.214	4.328	0	30	GIAC	
Cc1onc(-c2ccccc2)c1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1	1031710	FGZYOSIPQKAKJP-UHFFFAOYSA-N	399.859	4.404	0	30	GIAC	
COC(=O)[C@@H](Cc1csc2ccc(Cl)cc12)NC(=O)c1cccs1	1039933	LSAVTFJWULFWII-CYBMUJFWSA-N	379.890	4.130	0	30	GIAC	
CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1	38426491	PCUHBNWYHLQSBO-HQRMLTQVSA-N	393.524	4.417	0	30	GIAC	
O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(F)cc2)[C@@H]1c1cccs1	1041543	YEAODWIFQSUYRG-RTBURBONSA-N	381.428	4.453	0	30	GIAC	
CCOC(=O)c1ccc(N2CCCCC2)c(NC(=O)C(Cl)(Cl)Cl)c1	1025198	MOMVKSCRVJRFPE-UHFFFAOYSA-N	393.698	4.162	0	30	GIAC	
CN(CCC1=CCC[C@@H]2OC(C)(C)O[C@H]12)C(=O)c1ccc(Br)cc1	2265351747	KIKNNMROLBCROC-DLBZAZTESA-N	394.309	4.152	0	30	GIAC	
O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(CC2CC2)CC1	33883974	BXGMMIDAOMHSDM-UHFFFAOYSA-N	391.490	4.173	0	30	GIAC	
Cc1cccc(C)c1O[S@@](=O)N(C)C(=O)Oc1cccc2c1OC(C)(C)C2	39274987	BFWWWLACAPBGSN-MHZLTWQESA-N	389.473	4.105	0	30	GIAC	
COC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccco1	223726730	GNBRZXUEDYFXIZ-FQEVSTJZSA-N	377.396	4.032	0	30	GIAC	
Cc1cc(C(=O)NCCc2cn(C(C)C)c3ccccc23)c2c(C)nn(C)c2n1	888090493	DBLYGRPXQAVRGN-UHFFFAOYSA-N	389.503	4.093	0	30	GIAC	
CC(=O)Nc1cc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc2oc1=O	1025407	FLLDNLKNDFLMKU-UHFFFAOYSA-N	390.317	4.023	0	30	GIAC	
COc1ccccc1N1CCN(C(=S)c2ccccc2OC(F)(F)F)CC1	1046556	CPRUFGGFFOVJDY-UHFFFAOYSA-N	396.434	4.092	0	30	GIAC	
COc1ccc([C@@H]2O[C@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1	140640306	MSVWUXLRSKRKFZ-FHWLQOOXSA-N	399.443	4.156	0	30	GIAC	in-vitro
CC(C)n1cc(CCNC(=O)c2ccc3c(c2)OCCCO3)c2ccccc21	888103876	HNOXOQTXQOKJFG-UHFFFAOYSA-N	378.472	4.356	0	30	GIAC	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl	1024993	UIHSZIKWUBFFGD-UHFFFAOYSA-N	399.221	4.373	0	30	GIAC	
COc1ccc(CC(=O)n2nc(-c3ccc(F)cc3)cc2SC)cc1OC	1026524	JIDNNLHVVHHHEK-UHFFFAOYSA-N	386.448	4.311	0	30	GIAC	
COc1ccc(C(OCCCO)(c2ccccc2)c2ccc(OC)cc2)cc1	32182400	AVFKDTKFKUWROL-UHFFFAOYSA-N	378.468	4.395	0	30	GIAC	
C=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(O)cc2)cc1	238790979	UDYWFPIXZAYPHX-UHFFFAOYSA-N	384.428	4.280	0	30	GIAC	
Nc1ccccc1S[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O	100394780	GDYXXJOVVVLRSZ-FQEVSTJZSA-N	390.464	4.485	0	30	GIAC	
CN([C@H]1C[C@H]2C=C[C@H]1C2)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	100239626	PSPQVRZBZYSVBQ-BHDSKKPTSA-N	399.356	4.309	0	30	GIAC	
CC(C)(C)OC(=O)N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1	59710617	NAGREEGFKSYVTJ-UHFFFAOYSA-N	382.504	4.318	0	30	GIAC	
CC(C)C1=CC2=CC[C@@H]3[C@@](C)(C(=O)OC[C@@H](O)CO)CCC[C@]3(C)[C@@H]2CC1	96347176	HBKBEZURJSNABK-SSQPMERFSA-N	376.537	4.018	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	13298343	RUDATBOHQWOJDD-MYZXIZRVSA-N	392.580	4.478	0	30	GIAC	
COC(=O)c1scc(Br)c1OC(=O)c1ccc(Cl)cc1	1026592	SEGIVRBOVAKJFF-UHFFFAOYSA-N	375.627	4.170	0	30	GIAC	
O=C(N[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21	43771904	RAQPAPMBITVVOX-LXPSQPKGSA-N	377.440	4.024	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	12494411	DGABKXLVXPYZII-PLYQRAMGSA-N	392.580	4.478	0	30	GIAC	endogenous,in-man
COc1ccc(Cl)cc1-c1cnn(C(C)(C)C)c1NC(=O)C(F)(F)F	1565504778	GMULWQHSJGKISL-UHFFFAOYSA-N	375.778	4.468	0	30	GIAC	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Nc1ccccc1OC(F)(F)F	1034166	HVBGRDATUADZOD-NSHDSACASA-N	379.338	4.354	0	30	GIAC	
CC(=NO)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	263632471	IAECMPBTDNTNHK-UHFFFAOYSA-N	398.816	4.279	0	30	GIAC	
CC[C@H](C)[C@H]([C@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1	504301490	PCUHBNWYHLQSBO-XKGZKEIXSA-N	393.524	4.417	0	30	GIAC	
CO[C@@H]1C[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	14962965	ZEKMSUOPBVWQAL-SMIHKQSGSA-N	390.479	4.117	0	30	GIAC	
S=C(NCCNC(=S)Nc1ccccc1Cl)Nc1ccccc1Cl	4381802	GWEITRBSCCHMBZ-UHFFFAOYSA-N	399.372	4.266	0	30	GIAC	
O=c1/c(=C/c2cccnc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12	1036594	HSXWAMBEHDBSJD-RGEXLXHISA-N	381.460	4.033	0	30	GIAC	
Nc1ccccc1S[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O	1045953	GDYXXJOVVVLRSZ-HXUWFJFHSA-N	390.464	4.485	0	30	GIAC	
O=[P@](c1ccccc1)(c1cccc(Cl)c1)[C@H](O)C(Cl)(Cl)Cl	1713539	NHFNXRYSAWRMDP-YEJXKQKISA-N	384.026	4.343	0	30	GIAC	
CCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12	2018447	COIRSVPTDJIIKY-UHFFFAOYSA-N	385.847	4.406	0	30	GIAC	in-vitro
O=C(O)CCSCCCNC(=O)OCC1c2ccccc2-c2ccccc21	725262482	LOXHHCLFFCKBDZ-UHFFFAOYSA-N	385.485	4.123	0	30	GIAC	
COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)/C=C/C(=O)O	1029737	BRPXCJFJZAPABY-MDZDMXLPSA-N	387.457	4.079	0	30	GIAC	
O=C1NC(=O)[C@@H](Cc2ccc3oc(Cc4ccc5ccccc5c4)nc3c2)S1	1484372	FQCUYGFIIAZMLU-LJQANCHMSA-N	388.448	4.466	0	30	GIAC	
NCc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21	2265364156	LEWDZFNDNSGDJC-UHFFFAOYSA-N	388.423	4.205	0	30	GIAC	
O=C(CSC1=NN[C@@H](c2ccccn2)S1)Nc1ccc(C(F)(F)F)cc1	4365901	DHPJRZFBJOWYTH-CQSZACIVSA-N	398.435	4.078	0	30	GIAC	
CCn1c(SCC(=O)Nc2nc(C(C)(C)C)cs2)nnc1-c1ccco1	1368475	SFJQTMZKVRMKPK-UHFFFAOYSA-N	391.522	4.043	0	30	GIAC	
Cc1nnc2n1-c1sc(Br)c(Cc3ccccc3)c1COC2	1857792994	XGWXDMJKXOJAPJ-UHFFFAOYSA-N	376.279	4.021	0	30	GIAC	
c1cc(N2CCOCC2)ccc1-c1csc(-c2ccc3c(c2)OCCO3)n1	1025401	ZVHMCCGLXAOONO-UHFFFAOYSA-N	380.469	4.085	0	30	GIAC	
CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1	1032535	BWLGTYILOXEURF-UHFFFAOYSA-N	376.478	4.127	0	30	GIAC	
O=C(O)[C@@H]1[C@H](c2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21	33369275	SQMOPSBYDIMJRP-GMAHTHKFSA-N	399.446	4.488	0	30	GIAC	
Cc1ccc2c(c1)C(=NOC(=O)CC(C)C)C(=O)N2Cc1ccc(Cl)cc1	263632611	XJLKNTJYSAUMSD-UHFFFAOYSA-N	384.863	4.489	0	30	GIAC	
O=c1c2c([nH]c3ccc(Cl)cc13)Cc1c([nH]c3ccc(Cl)cc3c1=O)C2	5117265	QSHKTWMVEGIPMA-UHFFFAOYSA-N	383.234	4.171	0	30	GIAC	
CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)[C@@H](O)[C@@H]1c1ccc(C)cc1	2153156	KYNPXZHXVQQSIR-HOTGVXAUSA-N	388.537	4.246	0	30	GIAC	
COc1nccc(C(F)(F)F)c1C(=O)NCc1ccc(Cl)c(Cl)c1	1043049	VGBMMXZCBCUBFH-UHFFFAOYSA-N	379.165	4.346	0	30	GIAC	
COc1cccc(NC(=O)C(C(=O)Nc2cccc(OC)c2)c2ccccc2)c1	1043186	REGBXVRCMODKOQ-UHFFFAOYSA-N	390.439	4.065	0	30	GIAC	
Cc1ccc2c(c1)C(=NOC(=O)CCCl)C(=O)N2Cc1ccc(Cl)cc1	263628783	DUVLWUPNBXQKBI-UHFFFAOYSA-N	391.254	4.071	0	30	GIAC	
Cc1cc(OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2n1	4302098	KACCXFDGIWSUSP-UHFFFAOYSA-N	376.334	4.459	0	30	GIAC	
O=c1oc(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(C(F)(F)F)cn1	1043031	MUAAACDYWMMURD-UHFFFAOYSA-N	376.121	4.213	0	30	GIAC	
COc1ccccc1C1CCN(C(=O)c2cnn(-c3ccccc3)c2C)CC1	1030808	SFTMVDXPSBQOBJ-UHFFFAOYSA-N	375.472	4.209	0	30	GIAC	
COc1ccc2c(c1)N(C[C@H](C)CN1CCC(O)CC1)c1ccccc1S2	4214135	WYRWAVVTDKZRIJ-MRXNPFEDSA-N	384.545	4.391	0	30	GIAC	in-man
O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1	1038121	LDZPPIJQANYYFM-UHFFFAOYSA-N	381.828	4.320	0	30	GIAC	
Cc1nnc([C@H]2CCCN2C(=O)OC(C)(C)C)n1Cc1ccc(Cl)cc1	71261389	FNWDHSYGCHIINF-MRXNPFEDSA-N	376.888	4.360	0	30	GIAC	
CC(C)COC(=O)c1ccc(C(=O)OCC(C)C)c(C(=O)OCC(C)C)c1	2004061	GQBWSGXZXIZPAF-UHFFFAOYSA-N	378.465	4.125	0	30	GIAC	
CCCCC[C@H]1O[C@@H]1CCCCCC/C=C/C=C/C=C/C(=O)OC(CO)CO	222183475	FPGUPMILQWFADI-YQOIUGJXSA-N	394.552	4.240	0	30	GIAC	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1c(-c3ccccc3)noc1C)CC2	1032983	MKECXYXVQSVNNT-AWEZNQCLSA-N	392.455	4.427	0	30	GIAC	
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(c2ccccn2)CC1	4332808	CKHZDFBSMVLEOY-UHFFFAOYSA-N	388.471	4.015	0	30	GIAC	
CCOC(=O)[C@@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CCN1[C@H](C)c1ccccc1	101781067	KGHACJJFSOZHDX-NEWSRXKRSA-N	390.524	4.011	0	30	GIAC	
CN(C)c1ccc(-c2cc(=O)c3cc(I)ccc3o2)cc1	13675691	MVKVWWKDDYBNOJ-UHFFFAOYSA-N	391.208	4.131	0	30	GIAC	in-vivo
C[C@H]1CCc2c(sc3nc(SCC(N)=O)nc(NCc4ccccc4)c23)C1	1034718	SCOGESLYNZEHRE-LBPRGKRZSA-N	398.557	4.006	0	30	GIAC	
CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1	40901549	FUIYMYNYUHVDPT-UHFFFAOYSA-N	394.475	4.099	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)N[C@@H]1CCSC1	1024063	AIXOTQFARZBAEP-CQSZACIVSA-N	375.881	4.219	0	30	GIAC	
COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1	22441997	ZIWFCOIGUNPHPM-HKUYNNGSSA-N	380.410	4.177	0	30	GIAC	biogenic,investigational
Cn1c(C(=O)C(Cl)(Cl)Cl)cc(Br)c1Br	116417860	QCIVVBFXHLJKNK-UHFFFAOYSA-N	384.282	4.103	0	30	GIAC	
CCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc12	4376518	BPEPNRHYBWAUMD-UHFFFAOYSA-N	378.833	4.167	0	30	GIAC	
CC(C)(C)OC(=O)C1CCN(c2cncc(Br)c2Cl)CC1	498045677	YKUFHFLROPGTBZ-UHFFFAOYSA-N	375.694	4.056	0	30	GIAC	
COC(=O)c1sc(C(C)(C)C)cc1NC(=O)NC(=O)c1ccccc1Cl	1026259	TVNVBSIMXZGUSI-UHFFFAOYSA-N	394.880	4.448	0	30	GIAC	
CC(C)n1ccc2c(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cccc21	952963781	JUEQLXWZEDUICU-UHFFFAOYSA-N	395.478	4.089	0	30	GIAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3977905	RUDATBOHQWOJDD-RHUVGMKQSA-N	392.580	4.478	0	30	GIAC	
O=C(NCCSCc1ccco1)c1cnn(-c2ccccc2)c1C(F)(F)F	4364813	VGOBEWDQVQMMRB-UHFFFAOYSA-N	395.406	4.147	0	30	GIAC	
O=C(Cn1nnc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1	24092691	BBSLAQYFSFJLDI-UHFFFAOYSA-N	385.452	4.347	0	30	GIAC	
CCCC[Sn]1(CCCC)OC(=O)c2ccccc2C(=O)O1	196001962	VYVFQBFOMKEKBG-UHFFFAOYSA-L	397.059	4.056	0	30	GIAC	
COc1ccccc1[C@@H]1OC(=O)C[C@@H]1C(=O)Oc1c(Cl)cc(F)cc1Cl	1036063	PHBBNAUGPKYAPE-ZBEGNZNMSA-N	399.201	4.351	0	30	GIAC	
CC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)nc(-c2ccccc2Cl)n1	1044849	KPEVOTCUPKLDEO-UHFFFAOYSA-N	389.887	4.161	0	30	GIAC	
O=C(NCc1cc(F)cc2c1OCOC2)c1sc2ccccc2c1Cl	1032467	YOLSEZYVSZGLOP-UHFFFAOYSA-N	377.824	4.490	0	30	GIAC	
COc1cc(OC)cc(N2C(=O)CC(c3ccc(C(F)(F)F)cc3)CC2=O)c1	4371618	PAXMPYIHGZSCHD-UHFFFAOYSA-N	393.361	4.160	0	30	GIAC	
Cc1nc(C(F)(F)F)ccc1-c1nnc(SCC(=O)c2ccccc2)o1	4324573	WKXIGBLTLYCKEV-UHFFFAOYSA-N	379.363	4.434	0	30	GIAC	
OC[C@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1	141310535	IEFVBHIMTDOEHO-PKTZIBPZSA-N	375.537	4.435	0	30	GIAC	
CC(=NNc1nc(-c2sccc2Cl)cs1)c1c(O)cc(C)oc1=O	254488317	ABJDKUOQXCCWKB-UHFFFAOYSA-N	381.866	4.328	0	30	GIAC	
COC(=O)[C@H](Cc1csc2ccc(Cl)cc12)NC(=O)c1cccs1	1039934	LSAVTFJWULFWII-ZDUSSCGKSA-N	379.890	4.130	0	30	GIAC	
O=C(O)[C@@H]1C[C@]12CCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	400054755	FINYOQCZMKHUAB-REWPJTCUSA-N	377.440	4.122	0	30	GIAC	
COc1ccc(N(C(=S)NCCc2nc3ccccc3[nH]2)C2CCCC2)cc1	45235467	ZDAMRDRYIKUOFL-UHFFFAOYSA-N	394.544	4.438	0	30	GIAC	
Fc1ccc(N/C=C/c2nnnn2-c2ccc(Br)cc2)cc1Cl	100209683	KYQSJWBCPZGSLG-BQYQJAHWSA-N	394.635	4.300	0	30	GIAC	
O=C(Nc1ccc(F)cc1)NC1CCN(Cc2c(F)cccc2Cl)CC1	4324670	YHQGSYWFWZXLET-UHFFFAOYSA-N	379.838	4.404	0	30	GIAC	
Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccccc3)noc2C)cc1	1031709	XFUBAMRHINDIFQ-UHFFFAOYSA-N	379.441	4.059	0	30	GIAC	
O=C(NC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F)c1ccccc1	1046582	HEUPMFYEJVOJGR-KRWDZBQOSA-N	387.361	4.179	0	30	GIAC	
COc1ccc(CNc2ncc(Br)cc2C(=O)OC(C)(C)C)cc1	725328055	PJGWRNXMKVNHMY-UHFFFAOYSA-N	393.281	4.420	0	30	GIAC	
CCOC(=O)Cc1csc(COc2ccc(C3SCCS3)cc2)n1	1047465	STZCABDGGGQCST-UHFFFAOYSA-N	381.544	4.306	0	30	GIAC	
Cc1ccc(N(CCCc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1	5160555	UVRKWARRCHCTCV-UHFFFAOYSA-N	380.513	4.405	0	30	GIAC	
Cc1nc(-c2ccc3c(c2)OCC3)sc1C(=O)Nc1ccc2c(c1)OCCO2	1030975	VZNLEPNRKKRIGZ-UHFFFAOYSA-N	394.452	4.077	0	30	GIAC	
COC(=O)c1sc(SC)c(S(=O)(=O)c2ccc(Cl)cc2)c1C	1037546	GPVRMOCYPJIHJP-UHFFFAOYSA-N	376.908	4.051	0	30	GIAC	
O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1C(=O)NCC1CC1	4325034	DMEQEABIWMDYGX-UHFFFAOYSA-N	393.365	4.369	0	30	GIAC	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2C(F)(F)F)NC(=O)N1	5645159	RYUFNTCKIOKXDT-QGZVFWFLSA-N	390.361	4.077	0	30	GIAC	
Cc1c(C(=O)CSc2n[nH]c(=O)n2C2CC2)sc2ccc(Cl)cc12	1034239	BLENLIMCBYCHDA-UHFFFAOYSA-N	379.894	4.058	0	30	GIAC	
O=C(O)[C@H]1C[C@]12CCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	400054753	FINYOQCZMKHUAB-OFNKIYASSA-N	377.440	4.122	0	30	GIAC	
Cc1ccc2cc(-c3nc(-c4cccc(-n5c(C)cnc5O)c4)no3)ccc2n1	545653911	SBDPSHUMMQYSMM-UHFFFAOYSA-N	383.411	4.460	0	30	GIAC	
O=C(O)c1ccccc1-c1cnc([C@H]2CCCN2CCOc2ccccc2)cn1	606241647	OBLZQFDXWZNLSZ-JOCHJYFZSA-N	389.455	4.058	0	30	GIAC	
CCOC(=O)c1cn(-c2ccc(Cl)cc2)c2nc(Cl)c(F)cc2c1=O	83428768	VDJXNRLOCJTVIP-UHFFFAOYSA-N	381.190	4.008	0	30	GIAC	
CCOC(=O)C(Cc1cccc2ccccc12)(C[C@@H]1CCCO1)C(=O)OCC	6463314	XGSMOSALSJBVLR-IBGZPJMESA-N	384.472	4.064	0	30	GIAC	in-vitro
CNc1ccc(-c2cc(=O)c3cc(I)ccc3o2)cc1	13675690	QIZWRTNISFPGTO-UHFFFAOYSA-N	377.181	4.106	0	30	GIAC	in-vivo
Brc1ccc(-c2cnc(/C=C/C=C/N3CCOCC3)s2)cc1	63603661	AAUSROXTDLSWKM-OWEXKTHJSA-N	377.307	4.432	0	30	GIAC	
Cc1nc(C(F)(F)F)ccc1-c1nnc(SCC(=O)c2cccs2)o1	1023517	ZVGALXCDIDRLAK-UHFFFAOYSA-N	385.392	4.495	0	30	GIAC	
Cc1ccsc1/C=C1/N=C(c2ccccc2I)OC1=O	1041455	YEJKIALZDNIHAO-XYOKQWHBSA-N	395.221	4.006	0	30	GIAC	
CCN(CC)CCSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1	1848404	PPFVRNLSVQIAAK-UHFFFAOYSA-N	387.936	4.473	0	30	GIAC	
CC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)/C=C\C(=O)O)o2)cc1	33381058	JUGJPQGAUQYILL-SEYXRHQNSA-N	391.427	4.280	0	30	GIAC	
O=[P@](c1ccccc1)(c1cccc(Cl)c1)[C@@H](O)C(Cl)(Cl)Cl	1713541	NHFNXRYSAWRMDP-LRTDBIEQSA-N	384.026	4.343	0	30	GIAC	
Cc1cc(N2CCN(CC(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1	4336355	MTZQGEPGYCFKJS-UHFFFAOYSA-N	379.891	4.202	0	30	GIAC	
COc1ccc(Cl)cc1NC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1	4324649	ZQACWPFVTKDMPD-UHFFFAOYSA-N	397.903	4.117	0	30	GIAC	
CC1(C)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O	1535644656	LVSMXQKGGCHSFY-FQEVSTJZSA-N	379.456	4.368	0	30	GIAC	
O=C([C@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl)N1Cc2ccccc2C1	105977469	QVWBBFBZIPSGNF-MRXNPFEDSA-N	395.812	4.265	0	30	GIAC	
O=c1[nH]nc(SCc2csc(-c3cccs3)n2)n1Cc1ccccc1	16803520	JCSZYIBHGUZWTI-UHFFFAOYSA-N	386.527	4.097	0	30	GIAC	
COc1ccccc1N1CCN(C(=O)c2sc(C)nc2-c2ccccc2)CC1	7752111	APVYWZFBPISQNI-UHFFFAOYSA-N	393.512	4.090	0	30	GIAC	
C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12	1366190	MKYNSOSBLVPMPL-GHMZBOCLSA-N	389.912	4.041	0	30	GIAC	
Cc1cc(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1	2158648	DDFPGROTPDSBFB-UHFFFAOYSA-N	383.256	4.255	0	30	GIAC	
CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC2(CC1)CC[C@@H](CO)O2	953119809	FTIUVUJVFPFMID-LVIWNVNYSA-N	375.509	4.276	0	30	GIAC	
O=C(OCc1ccccc1)c1cnc(Sc2ccccn2)nc1C(F)(F)F	1026970	GPMWLVLZNPDJJB-UHFFFAOYSA-N	391.374	4.399	0	30	GIAC	
CCOC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C	2265384858	WPRKGJGOLPGBMG-IBGZPJMESA-N	376.472	4.099	0	30	GIAC	
FC(F)(F)CO[C@H]1CC[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	6091992	ULCWZQJLFZEXCS-KGLIPLIRSA-N	396.196	4.196	0	30	GIAC	in-vitro
COCCN(Cc1cc2cc(OC)ccc2nc1Cl)C(=O)C1CCCCC1	6145428	TZLIOBTVOXOGBL-UHFFFAOYSA-N	390.911	4.452	0	30	GIAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1cc(Cl)cc(Cl)c1	1027490	HUZVHGYEFVVOCQ-UHFFFAOYSA-N	399.230	4.441	0	30	GIAC	
O=C(O)c1cccc2cccc([S@](=O)c3cccc4cccc(CO)c34)c12	4300984	PBINPKPPPSCPLQ-MHZLTWQESA-N	376.433	4.350	0	30	GIAC	
Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1	4324631	FLNCKYHQSXBERX-UHFFFAOYSA-N	397.884	4.060	0	30	GIAC	
Cc1cc(NC(=O)NCCNc2ncccc2C(F)(F)F)c(C(F)(F)F)o1	20421639	LLTFHPGYZZQGGD-UHFFFAOYSA-N	396.291	4.254	0	30	GIAC	
COc1ccc(-c2n[nH]cc2CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1	4302787	AXMITCHOPGIFPP-UHFFFAOYSA-N	393.462	4.319	0	30	GIAC	
O=c1cc(CSc2nnc(SCC3CC3)s2)c2ccc(O)cc2o1	4394889	MZLOGXGZIBCOMH-UHFFFAOYSA-N	378.500	4.145	0	30	GIAC	
C[C@H](c1ccccc1)n1c(SCC(=O)c2csc3ccccc23)n[nH]c1=O	1034359	FQIFIEYKYUQDKQ-CYBMUJFWSA-N	395.509	4.370	0	30	GIAC	
CC(C)CCCCCC(=O)NCCNCCNC(=O)CCCCCC(C)C	38656923	JJWSAGSKOWJSRH-UHFFFAOYSA-N	383.621	4.021	0	30	GIAC	
CC[C@H](C)[C@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1	145901236	PCUHBNWYHLQSBO-ILZDJORESA-N	393.524	4.417	0	30	GIAC	
CC1(C)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)O	1535644660	LVSMXQKGGCHSFY-HXUWFJFHSA-N	379.456	4.368	0	30	GIAC	
O=c1c(-c2ccccc2)coc2cc(OS(=O)(=O)c3ccccc3)ccc12	4343918	JBLZVCCXBALCJL-UHFFFAOYSA-N	378.405	4.228	0	30	GIAC	
CCC[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O	725262481	KBIQQHOMCBLXPY-FOIQADDNSA-N	379.456	4.368	0	30	GIAC	
CC(C)(C)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)n(Cc2ccccc2)n1	1033466	RKEUENADGOUJAT-UHFFFAOYSA-N	391.471	4.252	0	30	GIAC	
O=C1CC(CSc2nccc(-c3cccnc3)n2)=NN1c1ccc(Cl)cc1	1040827	KSFJMRVFQMIAPZ-UHFFFAOYSA-N	395.875	4.077	0	30	GIAC	
COc1ccc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1Cl	1031296	APCFXZQGLMHRLG-UHFFFAOYSA-N	383.231	4.281	0	30	GIAC	
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CC(F)(F)F)C(=O)O	698440137	VBHFZCHEAYWHEA-QGZVFWFLSA-N	393.361	4.273	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)N[C@H]1CCSC1	1024060	AIXOTQFARZBAEP-AWEZNQCLSA-N	375.881	4.219	0	30	GIAC	
CC(C)(C)OC(=O)N[C@H](CNC(=O)OCc1ccccc1)Cc1ccccc1	83259257	PCVYKFUFGNYJIF-IBGZPJMESA-N	384.476	4.049	0	30	GIAC	
O=C(NCc1ccsc1C(=O)O)OCC1c2ccccc2-c2ccccc21	950757145	AIUJPXQJUCSXRB-UHFFFAOYSA-N	379.437	4.485	0	30	GIAC	
O=c1oc(-c2ccc(Cl)c(Cl)c2)nn1-c1cccc(C(F)(F)F)n1	1043059	MULQOQUKNCPIFV-UHFFFAOYSA-N	376.121	4.213	0	30	GIAC	
CCOc1ccccc1N1CCN(C(=O)c2cc3c(C)cc(C)cc3[nH]2)CC1	1033453	UPAADDQLLRAQOA-UHFFFAOYSA-N	377.488	4.146	0	30	GIAC	
O=C(O)c1cccc2cccc([S@@](=O)c3cccc4cccc(CO)c34)c12	1039011	PBINPKPPPSCPLQ-HHHXNRCGSA-N	376.433	4.350	0	30	GIAC	
Cc1ccc(F)cc1NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	20432117	GULBVAJDYHVINE-UHFFFAOYSA-N	396.388	4.292	0	30	GIAC	
CC(C)C1=CC2=CC[C@H]3[C@@](C)(C(=O)OC[C@H](O)CO)CCC[C@]3(C)[C@@H]2CC1	96347173	HBKBEZURJSNABK-SXDAZYNYSA-N	376.537	4.018	0	30	GIAC	
CCOC(=O)c1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1C(F)(F)F	1027254	YQTMGPBZJSWIIT-UHFFFAOYSA-N	395.259	4.314	0	30	GIAC	
Brc1ccc2nc(-c3ccc(I)cc3)cn2c1	39325770	TXAQXXTWUWJSFT-UHFFFAOYSA-N	399.029	4.368	0	30	GIAC	
Cc1ccc([S@](C)(=O)=NC(=O)NC(=O)c2c(Cl)cccc2Cl)cc1	13466095	VPJUKSABJYLMKI-DEOSSOPVSA-N	385.272	4.309	0	30	GIAC	
O=C(N[C@@H](C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2)OCC1c2ccccc2-c2ccccc21	300897163	IKUIBQOKBVWRQQ-RIYHHTFRSA-N	391.467	4.415	0	30	GIAC	
O=C(CSc1nncn1-c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1	1028485	QZPJCMVFIUGOBG-UHFFFAOYSA-N	381.354	4.400	0	30	GIAC	
CC(C)(CC(=O)O)CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1	1029962	PQENNNKUMBGKGV-UHFFFAOYSA-N	382.176	4.297	0	30	GIAC	
CON=CC(=NNc1ccc(OC)cc1)C(=O)c1ccc(Cl)c(Cl)c1	254752359	VLICZECLYYAVKV-UHFFFAOYSA-N	380.231	4.285	0	30	GIAC	
O=C(NCCSCc1ccc2nonc2c1)c1ccc(Cl)cc1Cl	3467647	DJWJRNLTXJQZQR-UHFFFAOYSA-N	382.272	4.193	0	30	GIAC	
S=C(NCCNC(=S)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1	4381801	UIQPXBCIKKTHCA-UHFFFAOYSA-N	399.372	4.266	0	30	GIAC	
CC(C)c1ccc2[nH]c3nc(SCC(=O)N4CCCC[C@H]4C)nnc3c2c1	1366253	HVMYHHIXYFQPIK-CYBMUJFWSA-N	383.521	4.123	0	30	GIAC	
Cn1nc(C(F)(F)F)c(C=NOC(=O)c2cccc(C(F)(F)F)c2)c1Cl	254309698	FDBAVVCBTMYEBF-UHFFFAOYSA-N	399.678	4.302	0	30	GIAC	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1	1995191	YNWANXHSJBKIAZ-UHFFFAOYSA-N	386.269	4.317	0	30	GIAC	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(OCc3ccccc3)cc2)C1	95616932	WVFJSAFCQAEXDG-VQTJNVASSA-N	397.471	4.301	0	30	GIAC	
CCc1cc(I)c(CC)cc1I	100045815	CTWJTDSEKVBFMK-UHFFFAOYSA-N	386.014	4.021	0	30	GIAC	
O=C(Nc1cccc(Cl)c1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1	20223917	CDWHCRBMKSSAHR-UHFFFAOYSA-N	384.789	4.108	0	30	GIAC	
C[C@@H](NC(=O)/C=C\C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	111388916	NKPCAAMLVDTZOB-RFTYDGQSSA-N	392.282	4.465	0	30	GIAC	
Cc1cc(=NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)s2)cc[nH]1	498050492	FRZRJPUSVZWGKZ-UHFFFAOYSA-N	399.516	4.150	0	30	GIAC	
O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(C(F)(F)F)cc1	1033918	NHNXZZBWNACORV-UHFFFAOYSA-N	384.423	4.497	0	30	GIAC	
CCOC(=O)N1CCN(c2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1	5650596	ZJYIVGNBYBGBFS-UHFFFAOYSA-N	377.444	4.287	0	30	GIAC	
COC(=O)C(=CNc1ccc(Oc2ccccc2)cc1)NC(=O)c1ccccc1	2265279156	UKLHKFUNMVMPPL-UHFFFAOYSA-N	388.423	4.335	0	30	GIAC	
O=c1c(OS(=O)(=O)c2ccccc2)c(-c2ccccc2)oc2ccccc12	3129285	SVZAHQMFYMFFPD-UHFFFAOYSA-N	378.405	4.228	0	30	GIAC	
O=C(O)c1ccccc1N(c1ccccc1C(=O)O)c1ccccc1C(=O)O	90693532	QGDROSBOENSZCK-UHFFFAOYSA-N	377.352	4.251	0	30	GIAC	
COC(OC)[C@H](C)NC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C	1048932	SPSGEAHKYMFXDU-QMMMGPOBSA-N	388.251	4.086	0	30	GIAC	
Cc1nn(-c2ccccc2)c(Oc2cc(C(=O)O)c(O)c3ccccc23)c1C=O	198691540	ZETISWUUESSGLR-UHFFFAOYSA-N	388.379	4.343	0	30	GIAC	
CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1	4334888	GONWZFSJOIGETN-UHFFFAOYSA-N	388.295	4.468	0	30	GIAC	
COCOc1cc2c(cc1O)[C@@H]1CC[C@]3(C)[C@@H](OCOC)CC[C@@H]3[C@@H]1CC2	97974893	XXXVHIQGIYOGRK-SKVGKWAASA-N	376.493	4.220	0	30	GIAC	in-vitro
O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3C[C@@H]2C1)c1ccc(F)cc1	19366609	YCNCIZWAGQTWBI-LJQANCHMSA-N	391.490	4.012	0	30	GIAC	in-man
Cc1nc2c(=O)n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(C)c2s1	1031481	KVLPMZGMIPMYIJ-UHFFFAOYSA-N	393.312	4.497	0	30	GIAC	
CC(C)[C@H]1[C@@H](C(=O)O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	399740061	XCPJSOLNGLRHTF-FPOVZHCZSA-N	379.456	4.367	0	30	GIAC	
CCCCCCCCNCCN(CCNCCCCCCCC)CC(=O)O	100067808	RTHZICFVEFQDCR-UHFFFAOYSA-N	385.637	4.273	0	30	GIAC	in-vitro
COc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)Oc1c(Cl)cc(F)cc1Cl	1036064	PHBBNAUGPKYAPE-MEDUHNTESA-N	399.201	4.351	0	30	GIAC	
Cc1ccc(CSc2nnc(CSCC(=O)Nc3ccccc3)n2C)cc1	1039973	NJWWQEFTZYCNRN-UHFFFAOYSA-N	398.557	4.288	0	30	GIAC	
COc1cc(C(F)(F)F)c(C(=O)NCc2cc(Cl)cc(Cl)c2)cn1	1042940	MUKCNYRQSQAVNU-UHFFFAOYSA-N	379.165	4.346	0	30	GIAC	
CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@H]2CC1=O	253497712	HWAOMBULLIBDHL-KMIHABTRSA-N	390.520	4.072	0	30	GIAC	
COC(=O)c1nn(-c2ccccc2)c(Cl)c1C=NOCc1cccc(F)c1	254813608	VYSUHTCUBVUORP-UHFFFAOYSA-N	387.798	4.002	0	30	GIAC	
CC[C@H](N=c1cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O	263592206	MSOJOKQYWZTZTD-INIZCTEOSA-N	381.428	4.189	0	30	GIAC	
Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(C)C)cc2)c(C)c1	1029986	IRBPCFIGZNNDLL-UHFFFAOYSA-N	395.532	4.442	0	30	GIAC	
CC(C)(C)c1cc(C(=O)Oc2cccnc2)cc(C(=O)Oc2cccnc2)c1	1046893	YSWGAOFCBWKMTL-UHFFFAOYSA-N	376.412	4.213	0	30	GIAC	
O=C(OCc1ccc(Cl)cc1)c1cnc(N2CCCCC2)nc1C(F)(F)F	1026992	MZJOUBIXVVNWDF-UHFFFAOYSA-N	399.800	4.496	0	30	GIAC	
O=C(ON=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(Cl)c1	4053401	CNJRFIOJCZHPDP-UHFFFAOYSA-N	387.823	4.429	0	30	GIAC	
CC(C)(C)OC(=O)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20412710	KLXXPGRUFVFETB-UHFFFAOYSA-N	379.810	4.247	0	30	GIAC	
O=C(Nc1cc(C(=O)O)ccc1O)OCC1c2ccccc2-c2ccccc21	2582951	YHVBZSPABQQKNR-UHFFFAOYSA-N	375.380	4.451	0	30	GIAC	
O=S(=O)(Nc1ccc(Oc2ccc(F)cc2)nc1)c1cccc2cccnc12	1046870	ZLXFNRUZSLTMFK-UHFFFAOYSA-N	395.415	4.362	0	30	GIAC	
C[S@@](=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)cc1	13466058	NWKBEWKPKYZCQL-QHCPKHFHSA-N	397.827	4.204	0	30	GIAC	
NC(=O)c1cc(Cl)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1	2265378666	KSNUISHQHHUALI-UHFFFAOYSA-N	394.740	4.102	0	30	GIAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC2(C(=O)O)CCC1CC2	253187573	UWVCQAQDOGETLU-UHFFFAOYSA-N	377.440	4.265	0	30	GIAC	
O=C(O)c1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1	1034321	AZTAALUEPVXZTQ-UHFFFAOYSA-N	378.350	4.256	0	30	GIAC	
CC(C)(O)C(C)(C)OB(O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1	604934439	YEPZQSLZSPSMKZ-AATRIKPKSA-N	384.125	4.323	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)C1	1035214	LKQCNQINBOPWPA-AWEZNQCLSA-N	377.271	4.023	0	30	GIAC	
COc1cccc(-c2csc(N3CCN(C(=O)c4ccccc4C)CC3)n2)c1	1349983	SRNCALMYJSZROR-UHFFFAOYSA-N	393.512	4.090	0	30	GIAC	
COC(=O)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1	38988265	YSHPSUHENLCWLM-UHFFFAOYSA-N	382.463	4.439	0	30	GIAC	
O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccccc1)CS2	1036125	OHFCMAKJCYLGAZ-UHFFFAOYSA-N	375.478	4.483	0	30	GIAC	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(c1ccccc1)c1ccccc1	4364375	FRVXCEKIUUBVFB-IBGZPJMESA-N	382.504	4.442	0	30	GIAC	
COc1ccc(C(=O)CSc2nc(-c3ccccn3)nc(C)c2Cl)cc1	1030046	WGQBGYVQPKRDOQ-UHFFFAOYSA-N	385.876	4.484	0	30	GIAC	
COc1ccc(O)c(C=NNc2nc3ccccc3nc2Cc2ccccc2)c1	254398188	KSYZEJIQZNCEAW-UHFFFAOYSA-N	384.439	4.381	0	30	GIAC	
COc1ccccc1C1CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C)CC1	1030522	COSVFVLPOLSTHB-UHFFFAOYSA-N	393.462	4.348	0	30	GIAC	
O=C(Nc1ccc2ccccc2c1)N1CCCN(CCOc2ccccc2)CC1	4395049	JKMNBSKXALAJEQ-UHFFFAOYSA-N	389.499	4.458	0	30	GIAC	
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1c(-c3ccccc3)noc1C)CC2	1032982	MKECXYXVQSVNNT-CQSZACIVSA-N	392.455	4.427	0	30	GIAC	
O=C(COc1ncnc2cc(Cl)ccc12)c1ccc(OC(F)(F)F)cc1	1033611	JKXKGTITDOHTDR-UHFFFAOYSA-N	382.725	4.444	0	30	GIAC	
Cc1onc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)c1Br	1042606	JULVHOPOEIEHLA-UHFFFAOYSA-N	393.024	4.014	0	30	GIAC	
COC(=O)c1nn(-c2ccccc2)c(Cl)c1C=NOCc1ccc(F)cc1	254700069	APMIXALHJRVEMD-UHFFFAOYSA-N	387.798	4.002	0	30	GIAC	
CSc1nc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2s1	1039280	SCFAADHWATUELJ-UHFFFAOYSA-N	379.413	4.258	0	30	GIAC	
CC(C)(C)c1ccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	19834888	OSDZZIRUUBSPEL-UHFFFAOYSA-N	395.503	4.063	0	30	GIAC	
S=C(Nc1cccnc1)N1CCCN(Cc2ccc(Cl)cc2Cl)CC1	3466978	AJIPTDMZSCCBDI-UHFFFAOYSA-N	395.359	4.293	0	30	GIAC	
COC(OC)[C@@H](C)NC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C	1048933	SPSGEAHKYMFXDU-MRVPVSSYSA-N	388.251	4.086	0	30	GIAC	
CCOC(=O)[C@@](NC(=O)Nc1ccccc1)(Nc1cccc(C)c1)C(F)(F)F	3138628	RAWYKCJTRQFPJD-SFHVURJKSA-N	395.381	4.050	0	30	GIAC	
O=C(NC[C@@]1(C(=O)O)C[C@H]2CC[C@H]1C2)OCC1c2ccccc2-c2ccccc21	725244320	HNYYZVOUKAGRIE-YWTKSJFSSA-N	391.467	4.416	0	30	GIAC	
O=C(O)c1ccc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1	6096402	DCFMBJGEQFRYCO-UHFFFAOYSA-N	390.391	4.099	0	30	GIAC	
COc1ccc(C(F)(F)F)cc1N/C=C/c1nnnn1-c1ccc(Cl)cc1	100226058	OJRUUWOIFXPLAJ-CMDGGOBGSA-N	395.772	4.426	0	30	GIAC	
C[C@@H](NC(=O)/C=C/C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	5751625	NKPCAAMLVDTZOB-HEJSCLJASA-N	392.282	4.465	0	30	GIAC	in-man
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@@H](c2ccc(OCc3ccccc3)cc2)C1	95616931	WVFJSAFCQAEXDG-WOJBJXKFSA-N	397.471	4.301	0	30	GIAC	
O=C(NC1CC2(C1)CC(C(=O)O)C2)OCC1c2ccccc2-c2ccccc21	722998703	AWFKHACPRFTYJB-UHFFFAOYSA-N	377.440	4.169	0	30	GIAC	
Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)cc1	1028406	HMDVYEWBRYRKRS-UHFFFAOYSA-N	395.843	4.114	0	30	GIAC	
Cc1ccc([S@@](C)(=O)=NC(=O)CSc2ccc(C(F)(F)F)cn2)cc1	13466279	QBVIMVKLEBYTKN-RUZDIDTESA-N	388.436	4.184	0	30	GIAC	
CCN(CC)c1ccc(NC(=O)c2c(F)cccc2F)c(N(CC)CC)n1	4390502	YOIOHUCAVRMHCP-UHFFFAOYSA-N	376.451	4.305	0	30	GIAC	
CC(=O)OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2	22047004	YEVFNJFFUSOLDK-UHFFFAOYSA-N	383.810	4.079	0	30	GIAC	in-vitro
Cc1nc(-c2ccccc2)sc1C(=O)Oc1ccccc1N1CCOCC1	1033385	QDZYZUCNXSPZNP-UHFFFAOYSA-N	380.469	4.174	0	30	GIAC	
CCOC(=O)C(=Cc1cc2ccc(Cl)c(C)c2nc1Cl)C(=O)OCC	32099796	CKRVAMYBHUAXDV-UHFFFAOYSA-N	382.243	4.360	0	30	GIAC	
CC1(C)COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)OC1	33877912	FPURNXYCHFHEAQ-UHFFFAOYSA-N	382.247	4.257	0	30	GIAC	
COc1cc(Cl)cc([C@@H](C)Nc2cc(F)ccc2S(C)(=O)=O)c1OC	16697497	QFERHMHAQLSNAW-SNVBAGLBSA-N	387.860	4.073	0	30	GIAC	
COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(F)(F)F)cn1	1040908	MJTBCBWOTMSNKS-UHFFFAOYSA-N	376.787	4.493	0	30	GIAC	
FC(F)(F)CO[C@@H]1CC[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	6091993	ULCWZQJLFZEXCS-KBPBESRZSA-N	396.196	4.196	0	30	GIAC	
O=S(=O)(c1ccc2c3c(cccc13)CC2)N1CCS[C@@H]1c1ccccc1	5234182	VGQZCLSJVOBVLN-OAQYLSRUSA-N	381.522	4.375	0	30	GIAC	
O=c1[nH]nc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1C1CCCCC1	1047647	ZHMLRZOEOIQAFV-UHFFFAOYSA-N	391.884	4.072	0	30	GIAC	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3C[C@@H]3O[C@@]32C1	135619750	PTARAGMFTGDAST-NOKBYUERSA-N	390.520	4.024	0	30	GIAC	
C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	13783183	KXGVEGMKQFWNSR-AATBHJNSSA-N	392.580	4.478	0	30	GIAC	
CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)Nc1cccc(Cl)c1	1034603	NQVSARYDSIZGAJ-UHFFFAOYSA-N	384.823	4.346	0	30	GIAC	
CCCCC[C@@H](C[C@@H](CCc1ccc(OC)c(OC)c1)OC(C)=O)OC(C)=O	15256967	QCJKXQWAFFZFLJ-VQTJNVASSA-N	394.508	4.470	0	30	GIAC	endogenous,in-man
O=C(NC1CC2(C1)[C@@H](C(=O)O)C2(F)F)OCC1c2ccccc2-c2ccccc21	1554770393	CTLPNLUJIQWKMY-JAOYNZELSA-N	399.393	4.024	0	30	GIAC	
O=C(NCCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21	111219323	FGTVECXGDDJJFW-UHFFFAOYSA-N	387.435	4.466	0	30	GIAC	
Cn1cc(Br)c(-c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)n1	1037581	SIRWYNHGDNONHJ-UHFFFAOYSA-N	397.487	4.158	0	30	GIAC	
CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)[C@@H]1c1ccc(F)cc1	2153123	DLCLRRADOXRZCK-AWEZNQCLSA-N	390.484	4.285	0	30	GIAC	
CC(=NOC(=O)c1c(-c2c(F)cccc2Cl)noc1C)c1nccs1	254846508	MCLXZIAWCBLLBG-UHFFFAOYSA-N	379.800	4.480	0	30	GIAC	
COc1ccc(C=CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12	2265279616	HBGAEYDFZHCBLH-UHFFFAOYSA-N	386.495	4.206	0	30	GIAC	
O=C(c1csc(-c2ccccc2)n1)N(Cc1ccccn1)Cc1ccccn1	4362536	SBCMIYBIOAPBLD-UHFFFAOYSA-N	386.480	4.443	0	30	GIAC	
CC(C)n1cc(-c2nc(C(C)(C)C)cs2)c(=O)n(Cc2ccccc2)c1=O	1039333	QGAYYJAKYNPABM-UHFFFAOYSA-N	383.517	4.060	0	30	GIAC	
CCOC(=O)[C@](NC(=O)Nc1ccccc1)(Nc1cccc(C)c1)C(F)(F)F	3138627	RAWYKCJTRQFPJD-GOSISDBHSA-N	395.381	4.050	0	30	GIAC	
CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccc(Br)cc1	325313616	AEIGAADKAOHGAN-UHFFFAOYSA-N	390.237	4.008	0	30	GIAC	
Cc1csc2c(=O)sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc12	1029615	CLYKMCOKNRVXFT-UHFFFAOYSA-N	386.376	4.177	0	30	GIAC	
COc1ccc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(C)cc(C)cc1C	1031288	OOVIQQJLUYJETA-UHFFFAOYSA-N	376.840	4.244	0	30	GIAC	
C[C@H]1CCc2c(sc3[nH]c(=O)n(-c4ccc(Cl)c(Cl)c4)c(=O)c23)C1	1033736	JTOGRUJZGLYYEJ-QMMMGPOBSA-N	381.284	4.172	0	30	GIAC	
O=S(=O)(Nc1cccc(Oc2ccc(Cl)cc2)n1)c1ccc(F)cc1	1028556	YJENVVWOCMBOAL-UHFFFAOYSA-N	378.812	4.467	0	30	GIAC	
CCOC(=O)CSc1nc(CN2c3ccccc3Sc3ccccc32)n[nH]1	1036532	SLAFEMZWIVWLJM-UHFFFAOYSA-N	398.513	4.263	0	30	GIAC	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1	139075048	PTARAGMFTGDAST-OYRKNWTNSA-N	390.520	4.024	0	30	GIAC	
CN(C)c1ccnc(-n2cccc2C=NOCc2ccc(F)cc2Cl)c1C#N	254874288	JAPHNKQEZNOVDR-UHFFFAOYSA-N	397.841	4.153	0	30	GIAC	
COc1ccc(-c2n[nH]cc2CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1	4302784	JACFQTMRYXXVCX-UHFFFAOYSA-N	397.906	4.222	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)C1	1035215	LKQCNQINBOPWPA-CQSZACIVSA-N	377.271	4.023	0	30	GIAC	
O=C(Nc1ccc(Cl)cc1)N[C@H]1c2c(ccc3ccccc23)OC[C@H]1CO	3133123	KFDSXHVZLNIECC-JLTOFOAXSA-N	382.847	4.357	0	30	GIAC	
COc1ccc(-c2csc(CN3CCN(c4ccccc4OC)CC3)n2)cc1	19924694	JAJWFRZHSXRABA-UHFFFAOYSA-N	395.528	4.150	0	30	GIAC	
CCOC(=O)N(OC)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1	3105473	IGRNBIBFKQJHBI-UHFFFAOYSA-N	383.248	4.192	0	30	GIAC	
O=C(O)[C@H]1C2CCC(CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21	1615651516	JYRVARBAKGORKU-ZGDBYOLNSA-N	377.440	4.263	0	30	GIAC	
O=C(NC12CCC(C(=O)O)(CC1)C2)OCC1c2ccccc2-c2ccccc21	253182978	JNSFAJAGTIACTH-UHFFFAOYSA-N	377.440	4.313	0	30	GIAC	
N=C(NC(=O)c1ccc(OCC(F)(F)F)nc1)c1cc(Cl)cc(Cl)c1	20230368	LIQZDEKJZZYACH-UHFFFAOYSA-N	392.164	4.085	0	30	GIAC	
CC(C)[C@@H]1[C@H](C(=O)O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	399740067	XCPJSOLNGLRHTF-TZIWHRDSSA-N	379.456	4.367	0	30	GIAC	
O=C(Nc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1	3046316	OMIFALZEMXWVJL-UHFFFAOYSA-N	392.362	4.062	0	30	GIAC	
CCCCNC(=O)Nc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC	3135336	BTAJHWJUYHMZSF-UHFFFAOYSA-N	386.235	4.357	0	30	GIAC